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/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1261-30a7672e/inputs/seq.fa: 1 curr_seq: _UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGUCAUAUGACUGACGGAAGUGGAGUUACCACAUGAAGUAUGACUAGGCAUAUUAUCUUAUAUGCCACAAAAAGCCGACCGUCUGGGC 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -355.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477090 (E_RNA) where: Base-Base interactions energy: -8.821 where: short stacking energy: -8.821 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -464.506700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.506700 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -192.852 Base-Backbone interact. energy: -0.203 local terms energy: -252.910203 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -42.155 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -422.924135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.924135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.924135 (E_RNA) where: Base-Base interactions energy: -167.430 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.630 local terms energy: -254.864869 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -37.608 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -410.270388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.270388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.270388 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.277 local terms energy: -241.541032 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -42.046 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -381.850797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850797 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -144.065 Base-Backbone interact. energy: -1.666 local terms energy: -227.850866 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -30.358 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -356.135261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.135261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.135261 (E_RNA) where: Base-Base interactions energy: -10.515 where: short stacking energy: -10.515 Base-Backbone interact. energy: -0.000 local terms energy: -345.620567 where: bonds (distance) C4'-P energy: -86.247 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -74.655 tors. eta vs tors. theta energy: -39.617 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -359.343854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343854 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.043 local terms energy: -210.773066 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -358.662770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.662770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.662770 (E_RNA) where: Base-Base interactions energy: -25.086 where: short stacking energy: -25.086 Base-Backbone interact. energy: -0.000 local terms energy: -333.576529 where: bonds (distance) C4'-P energy: -80.928 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -357.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588043 (E_RNA) where: Base-Base interactions energy: -24.277 where: short stacking energy: -24.277 Base-Backbone interact. energy: -0.000 local terms energy: -333.310691 where: bonds (distance) C4'-P energy: -80.812 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -73.282 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -354.994470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994470 (E_RNA) where: Base-Base interactions energy: -9.988 where: short stacking energy: -9.988 Base-Backbone interact. energy: -0.000 local terms energy: -345.006867 where: bonds (distance) C4'-P energy: -86.131 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -74.533 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -354.637442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.637442 (E_RNA) where: Base-Base interactions energy: -9.986 where: short stacking energy: -9.986 Base-Backbone interact. energy: -0.000 local terms energy: -344.651165 where: bonds (distance) C4'-P energy: -85.775 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -74.533 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -512.222035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222035 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -214.829 Base-Backbone interact. energy: -0.351 local terms energy: -263.287373 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -513.970923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.970923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970923 (E_RNA) where: Base-Base interactions energy: -271.849 where: short stacking energy: -182.274 Base-Backbone interact. energy: 0.139 local terms energy: -242.260558 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -418.754247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.754247 (E_RNA) where: Base-Base interactions energy: -206.214 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.711 local terms energy: -211.828717 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -16.403 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -409.242560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.242560 (E_RNA) where: Base-Base interactions energy: -182.243 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.751 local terms energy: -226.248858 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -402.436264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.436264 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -108.456 Base-Backbone interact. energy: 0.812 local terms energy: -183.953937 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -27.805 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -321.985174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.985174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985174 (E_RNA) where: Base-Base interactions energy: -132.407 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.514 local terms energy: -189.064221 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -300.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594499 (E_RNA) where: Base-Base interactions energy: -104.748 where: short stacking energy: -88.607 Base-Backbone interact. energy: -1.799 local terms energy: -194.046953 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -286.638945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.638945 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -103.301 Base-Backbone interact. energy: 1.304 local terms energy: -160.694545 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -7.053 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -267.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295490 (E_RNA) where: Base-Base interactions energy: -125.539 where: short stacking energy: -64.532 Base-Backbone interact. energy: 0.692 local terms energy: -142.448625 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: 18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -291.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.871984 (E_RNA) where: Base-Base interactions energy: -121.364 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.562 local terms energy: -169.945878 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -572.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651556 (E_RNA) where: Base-Base interactions energy: -305.359 where: short stacking energy: -196.787 Base-Backbone interact. energy: -1.014 local terms energy: -266.277908 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -504.808312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808312 (E_RNA) where: Base-Base interactions energy: -254.402 where: short stacking energy: -212.448 Base-Backbone interact. energy: 0.113 local terms energy: -250.519823 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -524.900404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.900404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900404 (E_RNA) where: Base-Base interactions energy: -290.112 where: short stacking energy: -162.719 Base-Backbone interact. energy: 1.342 local terms energy: -236.130056 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -33.173 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -408.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834607 (E_RNA) where: Base-Base interactions energy: -184.982 where: short stacking energy: -144.303 Base-Backbone interact. energy: 0.099 local terms energy: -223.951013 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -29.822 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -494.849051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849051 (E_RNA) where: Base-Base interactions energy: -306.032 where: short stacking energy: -165.864 Base-Backbone interact. energy: 2.921 local terms energy: -191.738399 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -16.151 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -321.110976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110976 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -115.485 Base-Backbone interact. energy: 0.015 local terms energy: -199.959613 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -299.675863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675863 (E_RNA) where: Base-Base interactions energy: -131.546 where: short stacking energy: -118.275 Base-Backbone interact. energy: -1.575 local terms energy: -166.555552 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -315.423820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.423820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423820 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -83.434 Base-Backbone interact. energy: 2.457 local terms energy: -170.219770 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: 8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -277.208215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208215 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -79.197 Base-Backbone interact. energy: 4.686 local terms energy: -158.487489 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -243.908501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.908501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.908501 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -77.049 Base-Backbone interact. energy: 4.027 local terms energy: -155.007803 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: 8.845 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -592.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620980 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -213.789 Base-Backbone interact. energy: -1.764 local terms energy: -251.667219 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -497.038207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.038207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038207 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -188.154 Base-Backbone interact. energy: -1.353 local terms energy: -247.180776 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -616.222727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.222727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222727 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.523 local terms energy: -236.233103 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -510.164492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164492 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -145.098 Base-Backbone interact. energy: -1.370 local terms energy: -224.494223 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -418.626009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.626009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.626009 (E_RNA) where: Base-Base interactions energy: -210.080 where: short stacking energy: -151.445 Base-Backbone interact. energy: 1.549 local terms energy: -210.095859 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -30.139 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -332.822389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.822389 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -92.356 Base-Backbone interact. energy: -0.993 local terms energy: -185.834205 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -299.697481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.697481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.697481 (E_RNA) where: Base-Base interactions energy: -123.056 where: short stacking energy: -82.130 Base-Backbone interact. energy: 0.469 local terms energy: -177.110130 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -345.494035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494035 (E_RNA) where: Base-Base interactions energy: -177.141 where: short stacking energy: -92.320 Base-Backbone interact. energy: 2.973 local terms energy: -171.326730 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: 0.677 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: 5 Temperature: 1.300000 Total energy: -300.097450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097450 (E_RNA) where: Base-Base interactions energy: -130.344 where: short stacking energy: -92.149 Base-Backbone interact. energy: -1.416 local terms energy: -168.336707 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -236.670634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.670634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.670634 (E_RNA) where: Base-Base interactions energy: -79.654 where: short stacking energy: -61.329 Base-Backbone interact. energy: -0.358 local terms energy: -156.659036 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: 9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -620.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.746081 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -223.534 Base-Backbone interact. energy: -1.295 local terms energy: -267.588454 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -49.865 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: 6 Temperature: 0.950000 Total energy: -550.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150194 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -215.371 Base-Backbone interact. energy: 0.252 local terms energy: -254.389714 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -646.978285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.978285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.978285 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.614 local terms energy: -250.095719 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -43.754 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -607.685868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685868 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -188.629 Base-Backbone interact. energy: -0.577 local terms energy: -228.015687 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -38.225 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -435.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.788536 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.809 local terms energy: -213.651608 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -430.066946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.066946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.066946 (E_RNA) where: Base-Base interactions energy: -218.218 where: short stacking energy: -139.350 Base-Backbone interact. energy: 0.705 local terms energy: -212.553477 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -371.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.883686 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -108.475 Base-Backbone interact. energy: 1.355 local terms energy: -175.123758 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -286.214785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.214785 (E_RNA) where: Base-Base interactions energy: -87.963 where: short stacking energy: -79.787 Base-Backbone interact. energy: 0.342 local terms energy: -198.594475 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -257.390751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.390751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.390751 (E_RNA) where: Base-Base interactions energy: -98.672 where: short stacking energy: -77.931 Base-Backbone interact. energy: -1.111 local terms energy: -157.608565 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -275.196197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.196197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.196197 (E_RNA) where: Base-Base interactions energy: -114.007 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.119 local terms energy: -161.070282 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -8.380 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -581.827663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827663 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -202.248 Base-Backbone interact. energy: 1.504 local terms energy: -257.328150 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -662.278406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.278406 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.976 local terms energy: -234.991878 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -36.276 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -504.569160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.569160 (E_RNA) where: Base-Base interactions energy: -267.203 where: short stacking energy: -179.457 Base-Backbone interact. energy: 1.155 local terms energy: -238.520973 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -644.183857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.183857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.183857 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -186.125 Base-Backbone interact. energy: -4.230 local terms energy: -224.329883 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -454.049960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.049960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049960 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -147.141 Base-Backbone interact. energy: -1.792 local terms energy: -219.288471 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -421.957316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.957316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957316 (E_RNA) where: Base-Base interactions energy: -227.437 where: short stacking energy: -140.838 Base-Backbone interact. energy: 0.057 local terms energy: -194.577424 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -350.639681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.639681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639681 (E_RNA) where: Base-Base interactions energy: -173.213 where: short stacking energy: -121.549 Base-Backbone interact. energy: -2.041 local terms energy: -175.385183 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -26.940 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -333.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.675804 (E_RNA) where: Base-Base interactions energy: -150.186 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.496 local terms energy: -182.993579 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -259.054122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.054122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.054122 (E_RNA) where: Base-Base interactions energy: -114.069 where: short stacking energy: -71.904 Base-Backbone interact. energy: 1.079 local terms energy: -146.063952 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: 3.484 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -233.700738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.700738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.700738 (E_RNA) where: Base-Base interactions energy: -75.214 where: short stacking energy: -63.448 Base-Backbone interact. energy: 0.105 local terms energy: -158.591862 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -29.174 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -705.338424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.338424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.338424 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -206.919 Base-Backbone interact. energy: -4.515 local terms energy: -260.622629 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -48.472 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -588.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558535 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.263 local terms energy: -259.826191 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -652.421733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.421733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421733 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -185.046 Base-Backbone interact. energy: -2.470 local terms energy: -239.974835 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -51.410 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -521.906447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906447 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.331 local terms energy: -228.338871 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -431.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.434105 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -131.008 Base-Backbone interact. energy: -2.342 local terms energy: -188.836606 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -470.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.442490 (E_RNA) where: Base-Base interactions energy: -247.618 where: short stacking energy: -138.308 Base-Backbone interact. energy: -1.782 local terms energy: -221.042761 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -25.781 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -426.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.133538 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -136.875 Base-Backbone interact. energy: -1.072 local terms energy: -182.179787 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -17.345 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -376.413402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.413402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.413402 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -105.384 Base-Backbone interact. energy: -1.535 local terms energy: -182.965615 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -255.063101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.063101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063101 (E_RNA) where: Base-Base interactions energy: -115.028 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.160 local terms energy: -139.875178 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -19.278 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -291.733572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.733572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.733572 (E_RNA) where: Base-Base interactions energy: -127.956 where: short stacking energy: -86.403 Base-Backbone interact. energy: 1.215 local terms energy: -164.992293 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -703.810093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.810093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.810093 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -223.142 Base-Backbone interact. energy: -0.441 local terms energy: -274.275452 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -61.553 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: 9 Temperature: 0.950000 Total energy: -710.301754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.301754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.301754 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -200.423 Base-Backbone interact. energy: -3.851 local terms energy: -252.996683 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -536.787999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.787999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.787999 (E_RNA) where: Base-Base interactions energy: -293.063 where: short stacking energy: -154.436 Base-Backbone interact. energy: -1.296 local terms energy: -242.428625 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -533.942544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942544 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -181.743 Base-Backbone interact. energy: -1.587 local terms energy: -239.067704 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -44.231 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -506.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092087 (E_RNA) where: Base-Base interactions energy: -295.280 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.368 local terms energy: -210.443982 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -504.822547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.822547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822547 (E_RNA) where: Base-Base interactions energy: -288.999 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.251 local terms energy: -216.075199 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -28.135 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -460.138534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.138534 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -134.542 Base-Backbone interact. energy: 0.024 local terms energy: -189.806449 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -401.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.738984 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -95.924 Base-Backbone interact. energy: -1.316 local terms energy: -205.347986 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -19.714 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -253.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967803 (E_RNA) where: Base-Base interactions energy: -108.550 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.343 local terms energy: -145.075220 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: 5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -257.509462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.509462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.509462 (E_RNA) where: Base-Base interactions energy: -88.864 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.765 local terms energy: -167.880503 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -4.123 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -794.700705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.700705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.700705 (E_RNA) where: Base-Base interactions energy: -524.092 where: short stacking energy: -235.246 Base-Backbone interact. energy: -2.246 local terms energy: -268.362786 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -64.348 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -694.586775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.586775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.586775 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -213.360 Base-Backbone interact. energy: -1.398 local terms energy: -264.709058 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -566.747765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747765 (E_RNA) where: Base-Base interactions energy: -332.034 where: short stacking energy: -159.948 Base-Backbone interact. energy: -2.213 local terms energy: -232.500857 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -33.725 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -541.822930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.822930 (E_RNA) where: Base-Base interactions energy: -316.555 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.703 local terms energy: -224.564957 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -37.265 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -556.818656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818656 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -193.028 Base-Backbone interact. energy: -2.779 local terms energy: -217.309085 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -43.717 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: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -497.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.209336 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.885 local terms energy: -207.479117 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -507.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413333 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -141.090 Base-Backbone interact. energy: 0.203 local terms energy: -217.411227 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -386.707270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.707270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707270 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -106.312 Base-Backbone interact. energy: 1.296 local terms energy: -177.399208 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -263.339030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.339030 (E_RNA) where: Base-Base interactions energy: -105.727 where: short stacking energy: -85.459 Base-Backbone interact. energy: -1.600 local terms energy: -156.011930 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -263.149392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.149392 (E_RNA) where: Base-Base interactions energy: -93.859 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.762 local terms energy: -168.529023 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: 8.574 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -804.216358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.216358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.216358 (E_RNA) where: Base-Base interactions energy: -534.348 where: short stacking energy: -239.967 Base-Backbone interact. energy: 0.208 local terms energy: -270.076516 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -61.615 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -707.033458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.033458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.033458 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -214.103 Base-Backbone interact. energy: -0.706 local terms energy: -261.748579 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -51.536 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -596.519295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519295 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.985 local terms energy: -256.462720 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -28.577 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -609.820468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.820468 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -216.966 Base-Backbone interact. energy: 1.209 local terms energy: -252.879889 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -529.295092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295092 (E_RNA) where: Base-Base interactions energy: -296.799 where: short stacking energy: -155.533 Base-Backbone interact. energy: -2.579 local terms energy: -229.917243 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -32.009 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -564.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169357 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -147.245 Base-Backbone interact. energy: -1.887 local terms energy: -207.154237 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -26.608 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -447.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368124 (E_RNA) where: Base-Base interactions energy: -255.175 where: short stacking energy: -139.226 Base-Backbone interact. energy: -1.342 local terms energy: -190.852039 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -421.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.291425 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.849 local terms energy: -192.985084 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -19.981 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -276.862285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.862285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.862285 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -96.139 Base-Backbone interact. energy: -1.085 local terms energy: -158.670405 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -23.091 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -240.616605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.616605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.616605 (E_RNA) where: Base-Base interactions energy: -97.084 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.999 local terms energy: -142.533846 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -823.419096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.419096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.419096 (E_RNA) where: Base-Base interactions energy: -539.839 where: short stacking energy: -232.563 Base-Backbone interact. energy: -0.407 local terms energy: -283.173526 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -71.515 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -726.095946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.095946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.095946 (E_RNA) where: Base-Base interactions energy: -462.868 where: short stacking energy: -221.164 Base-Backbone interact. energy: -2.639 local terms energy: -260.588874 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -600.462132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462132 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.570 local terms energy: -256.970013 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -606.103961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103961 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -181.623 Base-Backbone interact. energy: 0.519 local terms energy: -229.820795 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -40.224 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: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -619.152007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.152007 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -193.788 Base-Backbone interact. energy: 0.940 local terms energy: -225.929203 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -37.415 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -480.229774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229774 (E_RNA) where: Base-Base interactions energy: -275.163 where: short stacking energy: -150.270 Base-Backbone interact. energy: -1.514 local terms energy: -203.553417 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -425.680945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680945 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -117.790 Base-Backbone interact. energy: 2.915 local terms energy: -219.774995 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -26.711 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -386.989990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.989990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989990 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.493 local terms energy: -162.217717 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -271.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.068789 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -70.230 Base-Backbone interact. energy: 0.387 local terms energy: -180.206546 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: 5.993 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -267.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.595499 (E_RNA) where: Base-Base interactions energy: -115.090 where: short stacking energy: -86.420 Base-Backbone interact. energy: 2.233 local terms energy: -154.738654 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -826.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.673360 (E_RNA) where: Base-Base interactions energy: -541.921 where: short stacking energy: -235.314 Base-Backbone interact. energy: 0.595 local terms energy: -285.347676 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -733.187226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.187226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.187226 (E_RNA) where: Base-Base interactions energy: -456.236 where: short stacking energy: -216.703 Base-Backbone interact. energy: 2.337 local terms energy: -279.288580 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -55.639 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -597.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682606 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -176.165 Base-Backbone interact. energy: -2.554 local terms energy: -251.438458 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -671.568743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.568743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.568743 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -186.965 Base-Backbone interact. energy: -1.197 local terms energy: -252.816568 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -717.567145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.567145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.567145 (E_RNA) where: Base-Base interactions energy: -457.350 where: short stacking energy: -192.788 Base-Backbone interact. energy: -1.811 local terms energy: -258.405555 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -56.056 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -437.032585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.032585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.032585 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -113.800 Base-Backbone interact. energy: -1.560 local terms energy: -211.497379 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -433.349692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.349692 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -114.305 Base-Backbone interact. energy: -1.982 local terms energy: -190.012316 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711506 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -101.431 Base-Backbone interact. energy: -1.210 local terms energy: -169.251188 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -285.921946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.921946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.921946 (E_RNA) where: Base-Base interactions energy: -116.863 where: short stacking energy: -78.371 Base-Backbone interact. energy: -1.007 local terms energy: -168.051612 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -243.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.289028 (E_RNA) where: Base-Base interactions energy: -87.430 where: short stacking energy: -74.514 Base-Backbone interact. energy: 0.209 local terms energy: -156.068062 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -12.094 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -805.641826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.641826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.641826 (E_RNA) where: Base-Base interactions energy: -518.864 where: short stacking energy: -231.841 Base-Backbone interact. energy: -0.408 local terms energy: -286.370618 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -70.080 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -778.850430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.850430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.850430 (E_RNA) where: Base-Base interactions energy: -494.198 where: short stacking energy: -233.096 Base-Backbone interact. energy: -2.018 local terms energy: -282.634705 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -675.508935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.508935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.508935 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -187.505 Base-Backbone interact. energy: -1.018 local terms energy: -244.759246 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -586.473189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473189 (E_RNA) where: Base-Base interactions energy: -347.460 where: short stacking energy: -158.917 Base-Backbone interact. energy: -1.694 local terms energy: -237.318537 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -37.182 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -728.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.183654 (E_RNA) where: Base-Base interactions energy: -479.372 where: short stacking energy: -197.628 Base-Backbone interact. energy: 1.321 local terms energy: -250.133170 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -451.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.682695 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -124.175 Base-Backbone interact. energy: 2.228 local terms energy: -223.288759 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -35.917 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: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -485.332633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.332633 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -137.662 Base-Backbone interact. energy: 0.041 local terms energy: -216.527290 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -23.966 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -332.254910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.254910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.254910 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -99.250 Base-Backbone interact. energy: 1.408 local terms energy: -183.556616 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -3.711 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -324.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.198823 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -103.701 Base-Backbone interact. energy: 2.823 local terms energy: -169.313650 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -15.557 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -312.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.630354 (E_RNA) where: Base-Base interactions energy: -140.814 where: short stacking energy: -74.036 Base-Backbone interact. energy: -1.783 local terms energy: -170.033875 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -803.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.885759 (E_RNA) where: Base-Base interactions energy: -514.943 where: short stacking energy: -249.638 Base-Backbone interact. energy: 3.209 local terms energy: -292.151961 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -805.811210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.811210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.811210 (E_RNA) where: Base-Base interactions energy: -537.729 where: short stacking energy: -246.865 Base-Backbone interact. energy: -0.725 local terms energy: -267.357525 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -679.062902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.062902 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.307 local terms energy: -250.381537 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -50.181 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -796.407638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.407638 (E_RNA) where: Base-Base interactions energy: -522.822 where: short stacking energy: -229.161 Base-Backbone interact. energy: 1.951 local terms energy: -275.536837 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -59.471 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -601.716941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716941 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -174.086 Base-Backbone interact. energy: -0.480 local terms energy: -238.445546 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -538.494474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494474 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -156.729 Base-Backbone interact. energy: -3.280 local terms energy: -201.935403 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -442.541465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.541465 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.635 local terms energy: -195.659901 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -344.929738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.929738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929738 (E_RNA) where: Base-Base interactions energy: -168.947 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.650 local terms energy: -175.332957 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -6.167 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -321.268215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.268215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268215 (E_RNA) where: Base-Base interactions energy: -137.754 where: short stacking energy: -95.768 Base-Backbone interact. energy: 1.633 local terms energy: -185.147565 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -26.196 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -302.701246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.701246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.701246 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -71.851 Base-Backbone interact. energy: 0.334 local terms energy: -154.298873 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: 8.825 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -780.131412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.131412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.131412 (E_RNA) where: Base-Base interactions energy: -499.330 where: short stacking energy: -241.212 Base-Backbone interact. energy: -1.288 local terms energy: -279.513420 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -67.667 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -824.379222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.379222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.379222 (E_RNA) where: Base-Base interactions energy: -556.449 where: short stacking energy: -265.422 Base-Backbone interact. energy: -2.162 local terms energy: -265.767772 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -824.792502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.792502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.792502 (E_RNA) where: Base-Base interactions energy: -534.277 where: short stacking energy: -232.539 Base-Backbone interact. energy: -0.214 local terms energy: -290.300937 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -655.534276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.534276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.534276 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -175.566 Base-Backbone interact. energy: 1.605 local terms energy: -234.251315 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -576.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.817721 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -178.157 Base-Backbone interact. energy: -3.691 local terms energy: -213.889605 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -598.528303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528303 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -150.157 Base-Backbone interact. energy: -1.792 local terms energy: -222.286694 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -418.876618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.876618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.876618 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -133.359 Base-Backbone interact. energy: -2.129 local terms energy: -183.980815 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -374.135896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135896 (E_RNA) where: Base-Base interactions energy: -201.690 where: short stacking energy: -108.512 Base-Backbone interact. energy: 5.639 local terms energy: -178.085750 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -307.489318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.489318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.489318 (E_RNA) where: Base-Base interactions energy: -139.376 where: short stacking energy: -97.127 Base-Backbone interact. energy: 1.211 local terms energy: -169.324032 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -10.713 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -291.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.646204 (E_RNA) where: Base-Base interactions energy: -130.761 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.171 local terms energy: -160.713766 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -772.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.502631 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -251.462 Base-Backbone interact. energy: -2.930 local terms energy: -277.493272 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -69.010 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -857.832809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.832809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.832809 (E_RNA) where: Base-Base interactions energy: -575.411 where: short stacking energy: -260.887 Base-Backbone interact. energy: -0.577 local terms energy: -281.845336 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -794.655488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.655488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.655488 (E_RNA) where: Base-Base interactions energy: -532.231 where: short stacking energy: -238.161 Base-Backbone interact. energy: 0.910 local terms energy: -263.334257 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -63.916 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -601.747885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747885 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -172.814 Base-Backbone interact. energy: -1.161 local terms energy: -218.740642 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -35.958 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -625.289057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.289057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.289057 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -167.295 Base-Backbone interact. energy: 0.055 local terms energy: -233.177276 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -583.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654888 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -179.983 Base-Backbone interact. energy: 0.999 local terms energy: -223.240896 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -30.920 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -387.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.765870 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -102.638 Base-Backbone interact. energy: -1.157 local terms energy: -202.249156 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -389.250436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.250436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.250436 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -97.930 Base-Backbone interact. energy: 0.633 local terms energy: -180.416844 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -264.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.086029 (E_RNA) where: Base-Base interactions energy: -105.829 where: short stacking energy: -65.678 Base-Backbone interact. energy: 2.063 local terms energy: -160.319245 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: 9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -308.708492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.708492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.708492 (E_RNA) where: Base-Base interactions energy: -158.485 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.703 local terms energy: -149.519892 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: 7.123 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -878.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.144669 (E_RNA) where: Base-Base interactions energy: -586.255 where: short stacking energy: -255.735 Base-Backbone interact. energy: 0.524 local terms energy: -292.413661 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -72.725 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: 18 Temperature: 0.950000 Total energy: -755.637584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.637584 (E_RNA) where: Base-Base interactions energy: -488.427 where: short stacking energy: -228.963 Base-Backbone interact. energy: 0.284 local terms energy: -267.495093 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -810.734309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.734309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.734309 (E_RNA) where: Base-Base interactions energy: -559.815 where: short stacking energy: -238.291 Base-Backbone interact. energy: -1.403 local terms energy: -249.515507 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -639.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.495865 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -182.304 Base-Backbone interact. energy: -0.369 local terms energy: -236.368678 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -595.815279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815279 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.733 local terms energy: -230.755710 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -536.518936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518936 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.354 local terms energy: -213.264031 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -394.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649109 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -119.151 Base-Backbone interact. energy: -1.030 local terms energy: -202.945025 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -17.694 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -351.834694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.834694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.834694 (E_RNA) where: Base-Base interactions energy: -171.281 where: short stacking energy: -87.327 Base-Backbone interact. energy: 0.103 local terms energy: -180.656709 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -31.912 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -333.449690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.449690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449690 (E_RNA) where: Base-Base interactions energy: -164.958 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.299 local terms energy: -168.191712 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -321.441365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.441365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.441365 (E_RNA) where: Base-Base interactions energy: -152.568 where: short stacking energy: -80.586 Base-Backbone interact. energy: 0.283 local terms energy: -169.156500 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -907.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.583130 (E_RNA) where: Base-Base interactions energy: -600.439 where: short stacking energy: -268.494 Base-Backbone interact. energy: -1.219 local terms energy: -305.925499 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -78.148 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -844.189030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.189030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.189030 (E_RNA) where: Base-Base interactions energy: -562.792 where: short stacking energy: -261.945 Base-Backbone interact. energy: 1.606 local terms energy: -283.003098 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -710.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.094456 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -206.545 Base-Backbone interact. energy: -0.717 local terms energy: -265.827868 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -51.755 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -682.869247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.869247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.869247 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -167.767 Base-Backbone interact. energy: -1.133 local terms energy: -238.965322 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -36.070 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -654.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.455724 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -175.615 Base-Backbone interact. energy: -2.409 local terms energy: -248.657097 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -553.025272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025272 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -158.350 Base-Backbone interact. energy: -1.173 local terms energy: -205.473778 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -30.715 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -328.742060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742060 (E_RNA) where: Base-Base interactions energy: -147.903 where: short stacking energy: -97.858 Base-Backbone interact. energy: -1.312 local terms energy: -179.527978 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -385.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139247 (E_RNA) where: Base-Base interactions energy: -178.707 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.218 local terms energy: -206.214542 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -338.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.164076 (E_RNA) where: Base-Base interactions energy: -160.064 where: short stacking energy: -99.762 Base-Backbone interact. energy: 7.211 local terms energy: -185.311347 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -295.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065340 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -71.095 Base-Backbone interact. energy: 0.574 local terms energy: -176.624933 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: 6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -850.773292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.773292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.773292 (E_RNA) where: Base-Base interactions energy: -572.905 where: short stacking energy: -250.127 Base-Backbone interact. energy: -0.212 local terms energy: -277.656478 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -847.266986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.266986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.266986 (E_RNA) where: Base-Base interactions energy: -561.780 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.682 local terms energy: -284.804911 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -78.040 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -730.933550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.933550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.933550 (E_RNA) where: Base-Base interactions energy: -453.939 where: short stacking energy: -214.510 Base-Backbone interact. energy: -0.030 local terms energy: -276.964695 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -716.295154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.295154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.295154 (E_RNA) where: Base-Base interactions energy: -471.776 where: short stacking energy: -186.041 Base-Backbone interact. energy: -1.705 local terms energy: -242.813502 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -38.378 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -680.339617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.339617 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -188.406 Base-Backbone interact. energy: -1.072 local terms energy: -257.457536 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -43.535 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -588.100122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100122 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -169.895 Base-Backbone interact. energy: 0.987 local terms energy: -222.017484 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -411.437781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.437781 (E_RNA) where: Base-Base interactions energy: -228.965 where: short stacking energy: -130.192 Base-Backbone interact. energy: 1.222 local terms energy: -183.694899 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -17.184 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -328.526582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.526582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526582 (E_RNA) where: Base-Base interactions energy: -149.226 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.670 local terms energy: -178.630531 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -360.301289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301289 (E_RNA) where: Base-Base interactions energy: -172.621 where: short stacking energy: -97.285 Base-Backbone interact. energy: 1.859 local terms energy: -189.539260 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -300.151576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.151576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.151576 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -70.426 Base-Backbone interact. energy: 0.784 local terms energy: -171.954060 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -876.913574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.913574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.913574 (E_RNA) where: Base-Base interactions energy: -576.135 where: short stacking energy: -259.790 Base-Backbone interact. energy: -0.420 local terms energy: -300.359554 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -867.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.165257 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -251.814 Base-Backbone interact. energy: -0.043 local terms energy: -278.975958 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -737.300841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.300841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.300841 (E_RNA) where: Base-Base interactions energy: -460.236 where: short stacking energy: -221.586 Base-Backbone interact. energy: -1.625 local terms energy: -275.440378 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -716.263103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.263103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.263103 (E_RNA) where: Base-Base interactions energy: -466.472 where: short stacking energy: -204.192 Base-Backbone interact. energy: 0.545 local terms energy: -250.336532 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -46.128 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -661.442997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.442997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.442997 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -198.767 Base-Backbone interact. energy: -1.133 local terms energy: -249.004693 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -43.978 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -592.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295490 (E_RNA) where: Base-Base interactions energy: -344.448 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.688 local terms energy: -247.158931 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -34.754 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -440.675512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.675512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.675512 (E_RNA) where: Base-Base interactions energy: -225.209 where: short stacking energy: -112.349 Base-Backbone interact. energy: 0.255 local terms energy: -215.721101 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -363.493058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493058 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.291 local terms energy: -184.699257 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -267.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.005802 (E_RNA) where: Base-Base interactions energy: -99.348 where: short stacking energy: -77.715 Base-Backbone interact. energy: 0.150 local terms energy: -167.807705 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 2.360 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -320.009255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.009255 (E_RNA) where: Base-Base interactions energy: -154.388 where: short stacking energy: -108.164 Base-Backbone interact. energy: 0.758 local terms energy: -166.379679 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -901.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.058115 (E_RNA) where: Base-Base interactions energy: -612.532 where: short stacking energy: -277.651 Base-Backbone interact. energy: -0.978 local terms energy: -287.548853 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -65.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -854.165553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.165553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.165553 (E_RNA) where: Base-Base interactions energy: -573.314 where: short stacking energy: -250.263 Base-Backbone interact. energy: 0.111 local terms energy: -280.962533 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -738.717811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.717811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.717811 (E_RNA) where: Base-Base interactions energy: -480.439 where: short stacking energy: -220.579 Base-Backbone interact. energy: -0.732 local terms energy: -257.546880 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -60.978 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -690.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.955442 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -188.763 Base-Backbone interact. energy: -1.624 local terms energy: -234.236156 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -647.247289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.247289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.247289 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -200.264 Base-Backbone interact. energy: -0.881 local terms energy: -232.677705 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -579.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282632 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -170.613 Base-Backbone interact. energy: 0.018 local terms energy: -200.098491 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -449.071432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.071432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071432 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -141.602 Base-Backbone interact. energy: 2.134 local terms energy: -215.499738 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -364.320004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320004 (E_RNA) where: Base-Base interactions energy: -175.305 where: short stacking energy: -97.112 Base-Backbone interact. energy: 1.604 local terms energy: -190.618560 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -316.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.712471 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -86.928 Base-Backbone interact. energy: 0.071 local terms energy: -177.379251 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -0.673 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -235.493216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.493216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.493216 (E_RNA) where: Base-Base interactions energy: -78.088 where: short stacking energy: -77.755 Base-Backbone interact. energy: 1.340 local terms energy: -158.745277 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -912.720376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.720376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.720376 (E_RNA) where: Base-Base interactions energy: -618.930 where: short stacking energy: -260.639 Base-Backbone interact. energy: -0.441 local terms energy: -293.349968 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -853.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.900572 (E_RNA) where: Base-Base interactions energy: -563.512 where: short stacking energy: -249.836 Base-Backbone interact. energy: -1.362 local terms energy: -289.026898 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -729.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137067 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.385 local terms energy: -265.567018 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -714.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.126632 (E_RNA) where: Base-Base interactions energy: -477.008 where: short stacking energy: -212.015 Base-Backbone interact. energy: -1.006 local terms energy: -236.112277 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -43.332 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -642.046484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.046484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.046484 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -187.314 Base-Backbone interact. energy: -1.693 local terms energy: -250.719472 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -45.553 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -592.963353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963353 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.731 local terms energy: -208.588830 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -31.849 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -429.807958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.807958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.807958 (E_RNA) where: Base-Base interactions energy: -235.845 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.291 local terms energy: -193.672538 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -381.785734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.785734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.785734 (E_RNA) where: Base-Base interactions energy: -201.969 where: short stacking energy: -123.161 Base-Backbone interact. energy: -1.350 local terms energy: -178.466877 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -325.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.017593 (E_RNA) where: Base-Base interactions energy: -151.688 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.830 local terms energy: -172.499469 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -269.814879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814879 (E_RNA) where: Base-Base interactions energy: -113.167 where: short stacking energy: -66.192 Base-Backbone interact. energy: 0.204 local terms energy: -156.851696 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -908.702936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.702936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.702936 (E_RNA) where: Base-Base interactions energy: -628.163 where: short stacking energy: -251.694 Base-Backbone interact. energy: -2.030 local terms energy: -278.509876 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -848.401742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.401742 (E_RNA) where: Base-Base interactions energy: -565.798 where: short stacking energy: -226.426 Base-Backbone interact. energy: -1.408 local terms energy: -281.196373 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -63.065 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -731.794280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.794280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.794280 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -226.906 Base-Backbone interact. energy: -2.118 local terms energy: -283.385444 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -59.485 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: 24 Temperature: 1.050000 Total energy: -673.910097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.910097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.910097 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -201.466 Base-Backbone interact. energy: -1.398 local terms energy: -253.610747 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -59.013 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -633.397460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.397460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397460 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -171.958 Base-Backbone interact. energy: -1.243 local terms energy: -234.212178 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -635.996541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.996541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.996541 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -186.025 Base-Backbone interact. energy: 0.728 local terms energy: -243.647526 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -47.443 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -437.647474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.647474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.647474 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -124.583 Base-Backbone interact. energy: -1.240 local terms energy: -186.723604 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -21.340 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -402.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.977640 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -108.534 Base-Backbone interact. energy: -1.216 local terms energy: -175.401576 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -9.082 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -306.945026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945026 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -82.882 Base-Backbone interact. energy: 2.677 local terms energy: -172.567768 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -237.321404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.321404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.321404 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -50.789 Base-Backbone interact. energy: -2.537 local terms energy: -159.544951 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: 13.105 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -908.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.746800 (E_RNA) where: Base-Base interactions energy: -623.897 where: short stacking energy: -263.913 Base-Backbone interact. energy: -1.126 local terms energy: -283.724029 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -844.742937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.742937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.742937 (E_RNA) where: Base-Base interactions energy: -559.787 where: short stacking energy: -236.864 Base-Backbone interact. energy: 0.520 local terms energy: -285.475845 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -738.195789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.195789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.195789 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -210.527 Base-Backbone interact. energy: -1.718 local terms energy: -282.254299 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -678.841815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.841815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.841815 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -206.991 Base-Backbone interact. energy: 0.214 local terms energy: -237.872319 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -42.114 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -668.714352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.714352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.714352 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.402 local terms energy: -255.247748 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -679.830258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.830258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.830258 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -191.610 Base-Backbone interact. energy: -1.056 local terms energy: -239.776457 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -41.392 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -503.918912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.918912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918912 (E_RNA) where: Base-Base interactions energy: -293.473 where: short stacking energy: -138.285 Base-Backbone interact. energy: -0.560 local terms energy: -209.885586 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -32.159 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -380.588202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.588202 (E_RNA) where: Base-Base interactions energy: -200.380 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.930 local terms energy: -179.278487 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -313.260702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.260702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.260702 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.543 local terms energy: -163.135840 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: 4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -233.075498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.075498 (E_RNA) where: Base-Base interactions energy: -89.707 where: short stacking energy: -65.939 Base-Backbone interact. energy: 1.445 local terms energy: -144.813677 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: 12.867 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -896.272031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.272031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.272031 (E_RNA) where: Base-Base interactions energy: -605.810 where: short stacking energy: -259.004 Base-Backbone interact. energy: 2.759 local terms energy: -293.221164 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -825.417940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.417940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.417940 (E_RNA) where: Base-Base interactions energy: -535.038 where: short stacking energy: -244.013 Base-Backbone interact. energy: -0.225 local terms energy: -290.154905 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -743.763675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.763675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.763675 (E_RNA) where: Base-Base interactions energy: -491.839 where: short stacking energy: -199.557 Base-Backbone interact. energy: -2.615 local terms energy: -249.310224 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -49.014 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -703.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.563447 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -218.148 Base-Backbone interact. energy: -0.804 local terms energy: -233.742867 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -702.942999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942999 (E_RNA) where: Base-Base interactions energy: -460.336 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.686 local terms energy: -241.921112 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -653.251534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.251534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.251534 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.987 local terms energy: -227.792078 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -35.574 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -533.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533439 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.922 local terms energy: -229.282213 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -34.795 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -301.358080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.358080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.358080 (E_RNA) where: Base-Base interactions energy: -151.708 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.670 local terms energy: -148.980235 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: 6.829 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: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -298.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378668 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -86.571 Base-Backbone interact. energy: 0.310 local terms energy: -169.315881 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -3.868 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -247.329073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.329073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.329073 (E_RNA) where: Base-Base interactions energy: -62.221 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.752 local terms energy: -184.355915 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: 7.320 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: 27 Temperature: 0.900000 Total energy: -891.788501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.788501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.788501 (E_RNA) where: Base-Base interactions energy: -605.002 where: short stacking energy: -249.277 Base-Backbone interact. energy: -2.269 local terms energy: -284.517924 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -836.249495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.249495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.249495 (E_RNA) where: Base-Base interactions energy: -575.683 where: short stacking energy: -257.154 Base-Backbone interact. energy: -0.049 local terms energy: -260.517807 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -66.360 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -761.880682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.880682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.880682 (E_RNA) where: Base-Base interactions energy: -479.092 where: short stacking energy: -229.708 Base-Backbone interact. energy: 0.405 local terms energy: -283.193460 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -753.656548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.656548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.656548 (E_RNA) where: Base-Base interactions energy: -498.293 where: short stacking energy: -224.516 Base-Backbone interact. energy: -2.773 local terms energy: -252.591234 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -669.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.747093 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -202.575 Base-Backbone interact. energy: -0.314 local terms energy: -242.940458 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -45.189 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -678.535485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.535485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535485 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -183.755 Base-Backbone interact. energy: -1.671 local terms energy: -247.928619 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -532.058602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.058602 (E_RNA) where: Base-Base interactions energy: -311.864 where: short stacking energy: -161.681 Base-Backbone interact. energy: -1.053 local terms energy: -219.141082 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -268.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.471020 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.190 local terms energy: -169.850887 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -264.825078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.825078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.825078 (E_RNA) where: Base-Base interactions energy: -117.507 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.968 local terms energy: -146.349744 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -276.278069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.278069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.278069 (E_RNA) where: Base-Base interactions energy: -133.044 where: short stacking energy: -73.777 Base-Backbone interact. energy: 0.197 local terms energy: -143.431139 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: 7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -872.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.688213 (E_RNA) where: Base-Base interactions energy: -573.510 where: short stacking energy: -275.771 Base-Backbone interact. energy: -2.507 local terms energy: -296.671365 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -863.879062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.879062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.879062 (E_RNA) where: Base-Base interactions energy: -577.962 where: short stacking energy: -262.672 Base-Backbone interact. energy: -0.973 local terms energy: -284.944043 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -785.835425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.835425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.835425 (E_RNA) where: Base-Base interactions energy: -515.188 where: short stacking energy: -246.908 Base-Backbone interact. energy: 2.781 local terms energy: -273.428162 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -754.064224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.064224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.064224 (E_RNA) where: Base-Base interactions energy: -467.411 where: short stacking energy: -230.919 Base-Backbone interact. energy: -1.858 local terms energy: -284.794892 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -679.313277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.313277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.313277 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -193.871 Base-Backbone interact. energy: -1.614 local terms energy: -246.489679 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -656.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.133311 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -184.129 Base-Backbone interact. energy: 0.334 local terms energy: -232.651799 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -527.481806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481806 (E_RNA) where: Base-Base interactions energy: -303.921 where: short stacking energy: -135.796 Base-Backbone interact. energy: -2.309 local terms energy: -221.251789 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -278.158739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.158739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.158739 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -82.142 Base-Backbone interact. energy: 0.042 local terms energy: -180.768598 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -10.208 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -386.469859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.469859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.469859 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.892 local terms energy: -184.716028 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -13.857 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -229.401671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.401671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.401671 (E_RNA) where: Base-Base interactions energy: -77.649 where: short stacking energy: -75.476 Base-Backbone interact. energy: -1.034 local terms energy: -150.719452 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: 3.993 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -866.415697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.415697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.415697 (E_RNA) where: Base-Base interactions energy: -567.215 where: short stacking energy: -245.569 Base-Backbone interact. energy: -2.080 local terms energy: -297.121639 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -882.766447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.766447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.766447 (E_RNA) where: Base-Base interactions energy: -594.694 where: short stacking energy: -261.889 Base-Backbone interact. energy: 0.722 local terms energy: -288.794746 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -859.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.812033 (E_RNA) where: Base-Base interactions energy: -587.399 where: short stacking energy: -234.729 Base-Backbone interact. energy: 0.825 local terms energy: -273.237925 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -745.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.801564 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -224.370 Base-Backbone interact. energy: -0.943 local terms energy: -251.274279 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -673.072247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.072247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.072247 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.250 local terms energy: -225.183372 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -643.089414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.089414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.089414 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -190.767 Base-Backbone interact. energy: -1.294 local terms energy: -228.131149 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -539.858100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858100 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.520 local terms energy: -220.799393 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -38.377 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -364.196406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.196406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.196406 (E_RNA) where: Base-Base interactions energy: -177.934 where: short stacking energy: -113.438 Base-Backbone interact. energy: -2.144 local terms energy: -184.118765 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -14.000 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -258.227795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.227795 (E_RNA) where: Base-Base interactions energy: -93.120 where: short stacking energy: -80.362 Base-Backbone interact. energy: 5.018 local terms energy: -170.125195 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -1.068 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -239.389067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.389067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.389067 (E_RNA) where: Base-Base interactions energy: -76.970 where: short stacking energy: -65.171 Base-Backbone interact. energy: -0.663 local terms energy: -161.755533 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: 6.659 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -915.339997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.339997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.339997 (E_RNA) where: Base-Base interactions energy: -620.922 where: short stacking energy: -280.988 Base-Backbone interact. energy: -0.566 local terms energy: -293.851797 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -77.829 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -844.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.045877 (E_RNA) where: Base-Base interactions energy: -559.765 where: short stacking energy: -243.162 Base-Backbone interact. energy: -0.419 local terms energy: -283.862013 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -883.526637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.526637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.526637 (E_RNA) where: Base-Base interactions energy: -604.789 where: short stacking energy: -262.483 Base-Backbone interact. energy: -1.167 local terms energy: -277.569856 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -738.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.004308 (E_RNA) where: Base-Base interactions energy: -490.806 where: short stacking energy: -218.637 Base-Backbone interact. energy: -0.750 local terms energy: -246.448667 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -57.189 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -667.230948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.230948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.230948 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -206.975 Base-Backbone interact. energy: 2.765 local terms energy: -228.191866 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -675.594736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.594736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.594736 (E_RNA) where: Base-Base interactions energy: -433.454 where: short stacking energy: -174.300 Base-Backbone interact. energy: 0.428 local terms energy: -242.569123 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -46.757 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -578.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275463 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -173.221 Base-Backbone interact. energy: 0.125 local terms energy: -228.140650 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -422.125915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.125915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.125915 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -133.980 Base-Backbone interact. energy: 1.696 local terms energy: -197.616045 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -242.007343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.007343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.007343 (E_RNA) where: Base-Base interactions energy: -91.130 where: short stacking energy: -76.682 Base-Backbone interact. energy: 0.672 local terms energy: -151.549701 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: 0.362 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -217.822455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.822455 (E_RNA) where: Base-Base interactions energy: -81.883 where: short stacking energy: -66.747 Base-Backbone interact. energy: -1.546 local terms energy: -134.393307 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -914.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.907251 (E_RNA) where: Base-Base interactions energy: -610.262 where: short stacking energy: -269.592 Base-Backbone interact. energy: -0.100 local terms energy: -304.545045 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -73.918 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -896.790035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.790035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.790035 (E_RNA) where: Base-Base interactions energy: -598.331 where: short stacking energy: -254.173 Base-Backbone interact. energy: -2.651 local terms energy: -295.808531 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -72.971 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -843.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.039728 (E_RNA) where: Base-Base interactions energy: -551.236 where: short stacking energy: -262.728 Base-Backbone interact. energy: -1.679 local terms energy: -290.124693 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -73.393 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -729.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.054148 (E_RNA) where: Base-Base interactions energy: -476.714 where: short stacking energy: -214.038 Base-Backbone interact. energy: -2.128 local terms energy: -250.211653 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -53.109 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -628.817442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.817442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817442 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -180.107 Base-Backbone interact. energy: -0.713 local terms energy: -234.801328 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -31.344 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: 31 Temperature: 1.150000 Total energy: -665.709856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.709856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.709856 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -195.603 Base-Backbone interact. energy: -0.569 local terms energy: -234.463909 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -43.808 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -538.843005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843005 (E_RNA) where: Base-Base interactions energy: -325.918 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.727 local terms energy: -212.197631 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -422.889026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.889026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.889026 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.947 local terms energy: -163.914254 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -280.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702072 (E_RNA) where: Base-Base interactions energy: -104.299 where: short stacking energy: -72.911 Base-Backbone interact. energy: 0.348 local terms energy: -176.750740 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -31.819 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -268.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.552748 (E_RNA) where: Base-Base interactions energy: -125.033 where: short stacking energy: -76.008 Base-Backbone interact. energy: 1.359 local terms energy: -144.878335 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: 10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -926.864626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.864626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.864626 (E_RNA) where: Base-Base interactions energy: -628.147 where: short stacking energy: -259.136 Base-Backbone interact. energy: -0.532 local terms energy: -298.185923 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -73.999 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -873.333947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.333947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.333947 (E_RNA) where: Base-Base interactions energy: -578.684 where: short stacking energy: -245.528 Base-Backbone interact. energy: -0.940 local terms energy: -293.709366 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -847.044941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.044941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.044941 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -248.241 Base-Backbone interact. energy: 1.134 local terms energy: -277.070169 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -68.895 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -719.351549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.351549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.351549 (E_RNA) where: Base-Base interactions energy: -466.347 where: short stacking energy: -210.096 Base-Backbone interact. energy: -1.709 local terms energy: -251.296163 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -676.631803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.631803 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -212.327 Base-Backbone interact. energy: -0.921 local terms energy: -238.152098 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -647.975143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.975143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.975143 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -177.636 Base-Backbone interact. energy: 0.882 local terms energy: -223.216826 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -560.072510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072510 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.360 local terms energy: -221.690471 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -40.296 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -423.802143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.802143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802143 (E_RNA) where: Base-Base interactions energy: -241.317 where: short stacking energy: -124.711 Base-Backbone interact. energy: 0.548 local terms energy: -183.033484 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -241.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.451024 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -81.769 Base-Backbone interact. energy: 0.044 local terms energy: -154.647672 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -302.919325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.919325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.919325 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.767 local terms energy: -163.573122 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -916.297103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.297103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.297103 (E_RNA) where: Base-Base interactions energy: -621.357 where: short stacking energy: -284.671 Base-Backbone interact. energy: -0.612 local terms energy: -294.327558 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -891.213816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.213816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.213816 (E_RNA) where: Base-Base interactions energy: -603.732 where: short stacking energy: -235.381 Base-Backbone interact. energy: -3.373 local terms energy: -284.108972 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -64.588 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -857.794130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.794130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.794130 (E_RNA) where: Base-Base interactions energy: -574.208 where: short stacking energy: -256.288 Base-Backbone interact. energy: -0.197 local terms energy: -283.389227 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -722.406843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.406843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.406843 (E_RNA) where: Base-Base interactions energy: -469.633 where: short stacking energy: -210.962 Base-Backbone interact. energy: 0.341 local terms energy: -253.114123 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -677.485074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.485074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.485074 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -200.965 Base-Backbone interact. energy: -0.904 local terms energy: -222.691324 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.941 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -664.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.686836 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -191.525 Base-Backbone interact. energy: 1.161 local terms energy: -228.510869 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -631.945816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.945816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.945816 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -180.823 Base-Backbone interact. energy: -0.892 local terms energy: -215.659741 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -44.762 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -414.684335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.684335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.684335 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -111.109 Base-Backbone interact. energy: 1.276 local terms energy: -195.489185 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -279.691723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.691723 (E_RNA) where: Base-Base interactions energy: -116.003 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.794 local terms energy: -162.894888 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -302.998907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.998907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.998907 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -94.746 Base-Backbone interact. energy: 4.167 local terms energy: -157.819623 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -913.791156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.791156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.791156 (E_RNA) where: Base-Base interactions energy: -627.226 where: short stacking energy: -268.000 Base-Backbone interact. energy: -1.194 local terms energy: -285.370929 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -79.694 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -875.987399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.987399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.987399 (E_RNA) where: Base-Base interactions energy: -584.158 where: short stacking energy: -232.345 Base-Backbone interact. energy: -0.381 local terms energy: -291.447717 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -829.452915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.452915 (E_RNA) where: Base-Base interactions energy: -551.791 where: short stacking energy: -251.638 Base-Backbone interact. energy: 1.083 local terms energy: -278.745288 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -724.333610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.333610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.333610 (E_RNA) where: Base-Base interactions energy: -469.204 where: short stacking energy: -226.841 Base-Backbone interact. energy: -1.342 local terms energy: -253.788395 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -678.941028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.941028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.941028 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -187.432 Base-Backbone interact. energy: -0.800 local terms energy: -240.541952 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -650.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.635836 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -185.001 Base-Backbone interact. energy: -0.737 local terms energy: -219.826571 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -35.611 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -662.976444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.976444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.976444 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -194.093 Base-Backbone interact. energy: -0.323 local terms energy: -247.394727 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -51.919 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -413.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.749449 (E_RNA) where: Base-Base interactions energy: -204.056 where: short stacking energy: -105.516 Base-Backbone interact. energy: 2.681 local terms energy: -212.374295 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -300.925655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.925655 (E_RNA) where: Base-Base interactions energy: -130.598 where: short stacking energy: -83.039 Base-Backbone interact. energy: 0.324 local terms energy: -170.651981 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -6.711 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -248.349128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.349128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.349128 (E_RNA) where: Base-Base interactions energy: -100.091 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.574 local terms energy: -147.683878 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: 7.082 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -909.452186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.452186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.452186 (E_RNA) where: Base-Base interactions energy: -604.755 where: short stacking energy: -255.732 Base-Backbone interact. energy: -1.083 local terms energy: -303.614662 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -878.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.840184 (E_RNA) where: Base-Base interactions energy: -599.483 where: short stacking energy: -255.578 Base-Backbone interact. energy: -2.232 local terms energy: -277.125941 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -852.185041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.185041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.185041 (E_RNA) where: Base-Base interactions energy: -591.991 where: short stacking energy: -256.882 Base-Backbone interact. energy: 0.181 local terms energy: -260.374516 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -728.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.875401 (E_RNA) where: Base-Base interactions energy: -470.508 where: short stacking energy: -224.543 Base-Backbone interact. energy: -1.096 local terms energy: -257.271150 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -57.017 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -688.535633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.535633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.535633 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -199.748 Base-Backbone interact. energy: -0.959 local terms energy: -243.303878 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -56.167 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -670.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.046396 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -204.517 Base-Backbone interact. energy: 0.714 local terms energy: -242.729122 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -59.004 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -622.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.502414 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -178.073 Base-Backbone interact. energy: 0.574 local terms energy: -226.176136 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -347.059884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.059884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.059884 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.559 local terms energy: -176.071613 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -379.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.622384 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -118.719 Base-Backbone interact. energy: -1.104 local terms energy: -172.496238 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -232.308512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.308512 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -62.938 Base-Backbone interact. energy: -0.655 local terms energy: -153.182760 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: 5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -888.701152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.701152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.701152 (E_RNA) where: Base-Base interactions energy: -614.690 where: short stacking energy: -257.142 Base-Backbone interact. energy: -1.706 local terms energy: -272.304916 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -884.113225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.113225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.113225 (E_RNA) where: Base-Base interactions energy: -600.546 where: short stacking energy: -251.222 Base-Backbone interact. energy: 1.767 local terms energy: -285.333607 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -845.538652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.538652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.538652 (E_RNA) where: Base-Base interactions energy: -566.521 where: short stacking energy: -246.372 Base-Backbone interact. energy: -0.652 local terms energy: -278.366304 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -66.898 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -751.964534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.964534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.964534 (E_RNA) where: Base-Base interactions energy: -499.056 where: short stacking energy: -220.545 Base-Backbone interact. energy: -1.610 local terms energy: -251.299092 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -719.949051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.949051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.949051 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -229.410 Base-Backbone interact. energy: -0.133 local terms energy: -250.111226 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -62.700 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -672.186551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.186551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.186551 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -187.921 Base-Backbone interact. energy: -0.936 local terms energy: -235.704996 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -45.150 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -610.697744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697744 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -157.568 Base-Backbone interact. energy: 1.959 local terms energy: -234.569099 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -45.429 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -341.248108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.248108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.248108 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -107.305 Base-Backbone interact. energy: 0.796 local terms energy: -183.268293 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -8.714 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -377.568142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.568142 (E_RNA) where: Base-Base interactions energy: -207.523 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.628 local terms energy: -169.417263 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -232.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.575296 (E_RNA) where: Base-Base interactions energy: -73.846 where: short stacking energy: -57.881 Base-Backbone interact. energy: -1.324 local terms energy: -157.405018 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -912.306647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.306647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.306647 (E_RNA) where: Base-Base interactions energy: -602.628 where: short stacking energy: -266.397 Base-Backbone interact. energy: -2.746 local terms energy: -306.932989 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -891.570136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.570136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.570136 (E_RNA) where: Base-Base interactions energy: -590.228 where: short stacking energy: -248.123 Base-Backbone interact. energy: 0.794 local terms energy: -302.136196 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -81.585 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -831.342546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.342546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.342546 (E_RNA) where: Base-Base interactions energy: -572.847 where: short stacking energy: -246.684 Base-Backbone interact. energy: -1.520 local terms energy: -256.975929 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -724.596529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.596529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.596529 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -218.014 Base-Backbone interact. energy: -0.993 local terms energy: -269.524734 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -63.940 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -655.158558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.158558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.158558 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -206.189 Base-Backbone interact. energy: 0.770 local terms energy: -242.218917 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -55.043 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -655.678121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.678121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.678121 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -184.572 Base-Backbone interact. energy: 1.582 local terms energy: -227.634872 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -617.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.939425 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.069 local terms energy: -237.974346 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -351.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.300932 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -106.665 Base-Backbone interact. energy: 0.130 local terms energy: -188.282513 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -390.233374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233374 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -112.709 Base-Backbone interact. energy: 0.017 local terms energy: -187.916794 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -12.367 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -231.342862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.342862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.342862 (E_RNA) where: Base-Base interactions energy: -75.916 where: short stacking energy: -69.796 Base-Backbone interact. energy: 3.121 local terms energy: -158.547383 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: 9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -912.328210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.328210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.328210 (E_RNA) where: Base-Base interactions energy: -613.490 where: short stacking energy: -260.397 Base-Backbone interact. energy: 1.353 local terms energy: -300.191698 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -873.193025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.193025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.193025 (E_RNA) where: Base-Base interactions energy: -582.850 where: short stacking energy: -255.709 Base-Backbone interact. energy: -1.437 local terms energy: -288.906085 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -821.897862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.897862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.897862 (E_RNA) where: Base-Base interactions energy: -540.420 where: short stacking energy: -240.607 Base-Backbone interact. energy: -0.380 local terms energy: -281.098504 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -68.937 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -774.734659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.734659 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -252.179 Base-Backbone interact. energy: -0.154 local terms energy: -262.066923 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -694.687805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.687805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.687805 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.214 local terms energy: -244.696481 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -628.819299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.819299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.819299 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.145 local terms energy: -250.270270 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -595.615117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615117 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.288 local terms energy: -224.081816 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -34.776 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -394.937246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.937246 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.502 local terms energy: -191.342720 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -385.842994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842994 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -125.807 Base-Backbone interact. energy: 0.287 local terms energy: -184.594240 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -240.910784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.910784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910784 (E_RNA) where: Base-Base interactions energy: -86.129 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.197 local terms energy: -154.584880 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 10.472 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -911.053662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.053662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.053662 (E_RNA) where: Base-Base interactions energy: -626.809 where: short stacking energy: -258.489 Base-Backbone interact. energy: -1.987 local terms energy: -282.257508 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -847.370618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.370618 (E_RNA) where: Base-Base interactions energy: -565.924 where: short stacking energy: -268.530 Base-Backbone interact. energy: 0.103 local terms energy: -281.549003 where: bonds (distance) C4'-P energy: -61.571 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -866.236081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.236081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.236081 (E_RNA) where: Base-Base interactions energy: -572.684 where: short stacking energy: -237.253 Base-Backbone interact. energy: 0.441 local terms energy: -293.992616 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -71.945 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -780.556400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.556400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.556400 (E_RNA) where: Base-Base interactions energy: -503.400 where: short stacking energy: -233.539 Base-Backbone interact. energy: 0.126 local terms energy: -277.282474 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -73.446 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -714.037536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.037536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.037536 (E_RNA) where: Base-Base interactions energy: -461.172 where: short stacking energy: -210.428 Base-Backbone interact. energy: 1.065 local terms energy: -253.930085 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -54.895 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -611.696786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.696786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696786 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -198.583 Base-Backbone interact. energy: -1.487 local terms energy: -239.670123 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -589.966380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966380 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -166.917 Base-Backbone interact. energy: 1.729 local terms energy: -234.521636 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -398.980109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.980109 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -105.921 Base-Backbone interact. energy: 1.954 local terms energy: -196.182398 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -19.945 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -400.046427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.046427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.046427 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -114.623 Base-Backbone interact. energy: 4.808 local terms energy: -194.424136 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -242.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.810739 (E_RNA) where: Base-Base interactions energy: -72.780 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.399 local terms energy: -169.631650 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -914.527351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.527351 (E_RNA) where: Base-Base interactions energy: -635.420 where: short stacking energy: -263.592 Base-Backbone interact. energy: 3.147 local terms energy: -282.253822 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -864.480491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.480491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.480491 (E_RNA) where: Base-Base interactions energy: -587.512 where: short stacking energy: -268.438 Base-Backbone interact. energy: -0.457 local terms energy: -276.511997 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -860.871646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.871646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.871646 (E_RNA) where: Base-Base interactions energy: -598.589 where: short stacking energy: -253.032 Base-Backbone interact. energy: -0.130 local terms energy: -262.152898 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -70.843 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -788.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.368008 (E_RNA) where: Base-Base interactions energy: -525.757 where: short stacking energy: -247.843 Base-Backbone interact. energy: 1.440 local terms energy: -264.051159 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -737.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.306733 (E_RNA) where: Base-Base interactions energy: -494.667 where: short stacking energy: -225.594 Base-Backbone interact. energy: -0.935 local terms energy: -241.705502 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -60.159 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -635.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.076623 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -193.163 Base-Backbone interact. energy: -1.368 local terms energy: -232.730921 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -590.018858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018858 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.488 local terms energy: -223.051809 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -39.179 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -398.597345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597345 (E_RNA) where: Base-Base interactions energy: -209.389 where: short stacking energy: -118.062 Base-Backbone interact. energy: 1.344 local terms energy: -190.552920 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -14.817 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: 40 Temperature: 1.300000 Total energy: -407.596705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.596705 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.551 local terms energy: -200.582162 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -231.190077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.190077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.190077 (E_RNA) where: Base-Base interactions energy: -66.279 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.623 local terms energy: -164.287743 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: 4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -919.432314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.432314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.432314 (E_RNA) where: Base-Base interactions energy: -623.187 where: short stacking energy: -260.682 Base-Backbone interact. energy: 0.293 local terms energy: -296.538686 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -871.372735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.372735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.372735 (E_RNA) where: Base-Base interactions energy: -576.824 where: short stacking energy: -256.870 Base-Backbone interact. energy: -1.220 local terms energy: -293.328736 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -70.070 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -836.235677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.235677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.235677 (E_RNA) where: Base-Base interactions energy: -563.585 where: short stacking energy: -240.136 Base-Backbone interact. energy: -2.138 local terms energy: -270.512685 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -749.713106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.713106 (E_RNA) where: Base-Base interactions energy: -481.378 where: short stacking energy: -231.106 Base-Backbone interact. energy: -0.729 local terms energy: -267.606443 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -61.777 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -696.235940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.235940 (E_RNA) where: Base-Base interactions energy: -466.880 where: short stacking energy: -201.737 Base-Backbone interact. energy: -1.295 local terms energy: -228.060595 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -58.011 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -617.555745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555745 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -178.641 Base-Backbone interact. energy: -1.959 local terms energy: -236.242278 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -48.927 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: 41 Temperature: 1.200000 Total energy: -568.243992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243992 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -159.694 Base-Backbone interact. energy: -1.152 local terms energy: -203.088053 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -433.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.788625 (E_RNA) where: Base-Base interactions energy: -235.537 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.102 local terms energy: -198.149197 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -24.339 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -396.327007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.327007 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.288 local terms energy: -166.794251 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -232.376362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.376362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.376362 (E_RNA) where: Base-Base interactions energy: -71.344 where: short stacking energy: -54.364 Base-Backbone interact. energy: 0.316 local terms energy: -161.348786 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -926.795427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.795427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.795427 (E_RNA) where: Base-Base interactions energy: -633.551 where: short stacking energy: -271.441 Base-Backbone interact. energy: 0.136 local terms energy: -293.380578 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -861.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.788574 (E_RNA) where: Base-Base interactions energy: -584.608 where: short stacking energy: -257.717 Base-Backbone interact. energy: -1.982 local terms energy: -275.199302 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -849.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.410042 (E_RNA) where: Base-Base interactions energy: -565.918 where: short stacking energy: -244.582 Base-Backbone interact. energy: -0.513 local terms energy: -282.978514 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -750.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.386052 (E_RNA) where: Base-Base interactions energy: -487.991 where: short stacking energy: -216.577 Base-Backbone interact. energy: -1.553 local terms energy: -260.842474 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -67.565 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -729.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.078257 (E_RNA) where: Base-Base interactions energy: -474.049 where: short stacking energy: -212.134 Base-Backbone interact. energy: 0.433 local terms energy: -255.462053 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -577.658393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.658393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658393 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.523 local terms energy: -221.434183 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -552.394922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394922 (E_RNA) where: Base-Base interactions energy: -347.408 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.609 local terms energy: -204.377828 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -385.448667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448667 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -121.672 Base-Backbone interact. energy: -2.457 local terms energy: -173.431032 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -365.298442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.298442 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -97.890 Base-Backbone interact. energy: 2.906 local terms energy: -191.994665 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -244.295002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.295002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.295002 (E_RNA) where: Base-Base interactions energy: -92.241 where: short stacking energy: -80.614 Base-Backbone interact. energy: -0.345 local terms energy: -151.708460 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -948.542156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.542156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.542156 (E_RNA) where: Base-Base interactions energy: -646.390 where: short stacking energy: -266.788 Base-Backbone interact. energy: 0.266 local terms energy: -302.417608 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -896.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.788943 (E_RNA) where: Base-Base interactions energy: -611.625 where: short stacking energy: -266.318 Base-Backbone interact. energy: -0.516 local terms energy: -284.648181 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -71.776 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -848.902035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.902035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.902035 (E_RNA) where: Base-Base interactions energy: -572.737 where: short stacking energy: -257.169 Base-Backbone interact. energy: 0.786 local terms energy: -276.950937 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -750.073851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.073851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.073851 (E_RNA) where: Base-Base interactions energy: -464.550 where: short stacking energy: -223.886 Base-Backbone interact. energy: -0.572 local terms energy: -284.952277 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -704.761446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.761446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.761446 (E_RNA) where: Base-Base interactions energy: -449.464 where: short stacking energy: -210.661 Base-Backbone interact. energy: 1.692 local terms energy: -256.989205 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -570.928082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928082 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -178.726 Base-Backbone interact. energy: 1.347 local terms energy: -229.211190 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -532.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691337 (E_RNA) where: Base-Base interactions energy: -352.870 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.026 local terms energy: -179.794646 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -22.713 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -403.460941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460941 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -112.854 Base-Backbone interact. energy: 1.412 local terms energy: -199.707427 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -24.036 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -361.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.383023 (E_RNA) where: Base-Base interactions energy: -203.684 where: short stacking energy: -114.205 Base-Backbone interact. energy: -1.750 local terms energy: -155.948302 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -245.449988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.449988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.449988 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.471 local terms energy: -146.375286 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -932.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.986242 (E_RNA) where: Base-Base interactions energy: -622.673 where: short stacking energy: -276.382 Base-Backbone interact. energy: 1.558 local terms energy: -311.871969 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -883.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.755081 (E_RNA) where: Base-Base interactions energy: -602.205 where: short stacking energy: -262.771 Base-Backbone interact. energy: -1.008 local terms energy: -280.541516 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -842.209223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.209223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.209223 (E_RNA) where: Base-Base interactions energy: -559.161 where: short stacking energy: -241.997 Base-Backbone interact. energy: 0.494 local terms energy: -283.542249 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -778.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.054888 (E_RNA) where: Base-Base interactions energy: -490.723 where: short stacking energy: -229.779 Base-Backbone interact. energy: -0.902 local terms energy: -286.430354 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -69.782 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -714.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.192099 (E_RNA) where: Base-Base interactions energy: -455.638 where: short stacking energy: -206.254 Base-Backbone interact. energy: 3.197 local terms energy: -261.751275 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -580.945167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945167 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.915 local terms energy: -224.793438 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -31.982 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -479.693274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693274 (E_RNA) where: Base-Base interactions energy: -287.572 where: short stacking energy: -139.695 Base-Backbone interact. energy: -1.711 local terms energy: -190.410496 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -414.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891612 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -115.993 Base-Backbone interact. energy: -1.276 local terms energy: -200.779584 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -11.181 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -341.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405143 (E_RNA) where: Base-Base interactions energy: -175.175 where: short stacking energy: -93.135 Base-Backbone interact. energy: 0.415 local terms energy: -166.645679 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -240.260171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.260171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.260171 (E_RNA) where: Base-Base interactions energy: -83.464 where: short stacking energy: -74.146 Base-Backbone interact. energy: 0.330 local terms energy: -157.125522 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -935.459168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.459168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.459168 (E_RNA) where: Base-Base interactions energy: -634.026 where: short stacking energy: -267.788 Base-Backbone interact. energy: -0.493 local terms energy: -300.939621 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -878.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.489299 (E_RNA) where: Base-Base interactions energy: -613.833 where: short stacking energy: -261.977 Base-Backbone interact. energy: -1.414 local terms energy: -263.241747 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -842.505742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.505742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.505742 (E_RNA) where: Base-Base interactions energy: -571.727 where: short stacking energy: -243.162 Base-Backbone interact. energy: -0.953 local terms energy: -269.826365 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -799.687936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.687936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.687936 (E_RNA) where: Base-Base interactions energy: -515.036 where: short stacking energy: -242.857 Base-Backbone interact. energy: -0.328 local terms energy: -284.324081 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -703.611583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.611583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.611583 (E_RNA) where: Base-Base interactions energy: -464.589 where: short stacking energy: -217.922 Base-Backbone interact. energy: -1.135 local terms energy: -237.887390 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -57.574 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -532.554481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554481 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -159.246 Base-Backbone interact. energy: -1.074 local terms energy: -198.676005 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -33.226 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -587.401369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401369 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -170.367 Base-Backbone interact. energy: 1.478 local terms energy: -219.939717 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -387.380811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.380811 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -115.149 Base-Backbone interact. energy: -1.109 local terms energy: -196.220181 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -411.510758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.510758 (E_RNA) where: Base-Base interactions energy: -226.923 where: short stacking energy: -120.875 Base-Backbone interact. energy: 0.830 local terms energy: -185.418181 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -32.655 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -239.697995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.697995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.697995 (E_RNA) where: Base-Base interactions energy: -75.223 where: short stacking energy: -69.771 Base-Backbone interact. energy: 4.488 local terms energy: -168.962405 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -927.923968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.923968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.923968 (E_RNA) where: Base-Base interactions energy: -623.015 where: short stacking energy: -262.094 Base-Backbone interact. energy: -1.267 local terms energy: -303.641550 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -898.211443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.211443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.211443 (E_RNA) where: Base-Base interactions energy: -599.987 where: short stacking energy: -265.569 Base-Backbone interact. energy: -2.184 local terms energy: -296.041061 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -854.386113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.386113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.386113 (E_RNA) where: Base-Base interactions energy: -561.969 where: short stacking energy: -242.533 Base-Backbone interact. energy: -0.690 local terms energy: -291.726560 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -798.184252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.184252 (E_RNA) where: Base-Base interactions energy: -514.676 where: short stacking energy: -233.172 Base-Backbone interact. energy: 1.985 local terms energy: -285.493420 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -699.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.813095 (E_RNA) where: Base-Base interactions energy: -472.171 where: short stacking energy: -184.410 Base-Backbone interact. energy: -1.234 local terms energy: -226.407538 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -38.632 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: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -573.962130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962130 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.048 local terms energy: -215.250701 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -35.120 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -547.725321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725321 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -158.589 Base-Backbone interact. energy: -1.455 local terms energy: -200.373887 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -377.722427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.722427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.722427 (E_RNA) where: Base-Base interactions energy: -193.012 where: short stacking energy: -106.891 Base-Backbone interact. energy: 1.400 local terms energy: -186.109800 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -364.751579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.751579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.751579 (E_RNA) where: Base-Base interactions energy: -185.943 where: short stacking energy: -103.698 Base-Backbone interact. energy: 2.453 local terms energy: -181.261064 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -3.874 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -249.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.035449 (E_RNA) where: Base-Base interactions energy: -90.179 where: short stacking energy: -70.866 Base-Backbone interact. energy: -2.659 local terms energy: -156.196838 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -21.333 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -929.668599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.668599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.668599 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -280.679 Base-Backbone interact. energy: -0.759 local terms energy: -286.028418 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -886.126890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.126890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.126890 (E_RNA) where: Base-Base interactions energy: -601.542 where: short stacking energy: -245.051 Base-Backbone interact. energy: -1.230 local terms energy: -283.354563 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -74.711 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -839.617820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.617820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.617820 (E_RNA) where: Base-Base interactions energy: -550.491 where: short stacking energy: -254.551 Base-Backbone interact. energy: 0.541 local terms energy: -289.667726 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -73.675 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -820.551205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.551205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.551205 (E_RNA) where: Base-Base interactions energy: -541.928 where: short stacking energy: -252.761 Base-Backbone interact. energy: -0.536 local terms energy: -278.087004 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -695.689800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.689800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.689800 (E_RNA) where: Base-Base interactions energy: -454.564 where: short stacking energy: -198.923 Base-Backbone interact. energy: -0.515 local terms energy: -240.611452 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -558.240494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240494 (E_RNA) where: Base-Base interactions energy: -326.745 where: short stacking energy: -136.841 Base-Backbone interact. energy: -1.841 local terms energy: -229.654466 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -528.392393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392393 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -133.326 Base-Backbone interact. energy: -2.860 local terms energy: -217.557756 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -398.766605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.766605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.766605 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.415 local terms energy: -186.539460 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -370.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208800 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -95.966 Base-Backbone interact. energy: 4.319 local terms energy: -177.936844 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -292.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.354858 (E_RNA) where: Base-Base interactions energy: -136.437 where: short stacking energy: -98.169 Base-Backbone interact. energy: -0.794 local terms energy: -155.123601 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -929.588262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.588262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.588262 (E_RNA) where: Base-Base interactions energy: -620.117 where: short stacking energy: -262.550 Base-Backbone interact. energy: -0.794 local terms energy: -308.677894 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -895.752625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.752625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.752625 (E_RNA) where: Base-Base interactions energy: -609.583 where: short stacking energy: -246.084 Base-Backbone interact. energy: -0.972 local terms energy: -285.197784 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -823.270144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.270144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.270144 (E_RNA) where: Base-Base interactions energy: -532.678 where: short stacking energy: -245.600 Base-Backbone interact. energy: -0.652 local terms energy: -289.939586 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -791.947219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.947219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.947219 (E_RNA) where: Base-Base interactions energy: -519.542 where: short stacking energy: -238.539 Base-Backbone interact. energy: -0.440 local terms energy: -271.964834 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -724.161072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.161072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.161072 (E_RNA) where: Base-Base interactions energy: -473.476 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.768 local terms energy: -249.917249 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -565.084771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084771 (E_RNA) where: Base-Base interactions energy: -347.546 where: short stacking energy: -164.914 Base-Backbone interact. energy: -1.176 local terms energy: -216.363452 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -36.494 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185197 (E_RNA) where: Base-Base interactions energy: -292.958 where: short stacking energy: -141.159 Base-Backbone interact. energy: -2.319 local terms energy: -210.907481 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -413.908240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.908240 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -124.640 Base-Backbone interact. energy: 0.596 local terms energy: -167.643116 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -414.524439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.524439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.524439 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -112.732 Base-Backbone interact. energy: 2.697 local terms energy: -182.921448 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -272.388073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.388073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.388073 (E_RNA) where: Base-Base interactions energy: -116.968 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.522 local terms energy: -154.897987 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: 10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -936.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.007368 (E_RNA) where: Base-Base interactions energy: -628.771 where: short stacking energy: -271.356 Base-Backbone interact. energy: -1.112 local terms energy: -306.124559 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -73.034 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -886.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.878626 (E_RNA) where: Base-Base interactions energy: -618.441 where: short stacking energy: -250.930 Base-Backbone interact. energy: 2.011 local terms energy: -270.448160 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -70.971 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -843.303568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.303568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.303568 (E_RNA) where: Base-Base interactions energy: -565.397 where: short stacking energy: -248.841 Base-Backbone interact. energy: -0.245 local terms energy: -277.661890 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -71.864 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -827.511799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.511799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.511799 (E_RNA) where: Base-Base interactions energy: -549.987 where: short stacking energy: -255.850 Base-Backbone interact. energy: -1.308 local terms energy: -276.217660 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -712.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.230691 (E_RNA) where: Base-Base interactions energy: -466.940 where: short stacking energy: -205.672 Base-Backbone interact. energy: -1.844 local terms energy: -243.446635 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -548.261542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261542 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.590 local terms energy: -229.344262 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -40.746 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -544.267108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267108 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -150.646 Base-Backbone interact. energy: 0.231 local terms energy: -217.907267 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -34.674 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -401.893819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.893819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.893819 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -114.645 Base-Backbone interact. energy: -1.192 local terms energy: -184.885714 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -382.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.390666 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.553 local terms energy: -183.880218 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -250.830729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830729 (E_RNA) where: Base-Base interactions energy: -106.065 where: short stacking energy: -67.760 Base-Backbone interact. energy: -0.886 local terms energy: -143.880417 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: 6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -922.460286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.460286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.460286 (E_RNA) where: Base-Base interactions energy: -635.181 where: short stacking energy: -252.363 Base-Backbone interact. energy: -0.566 local terms energy: -286.713152 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -894.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.576881 (E_RNA) where: Base-Base interactions energy: -596.537 where: short stacking energy: -262.002 Base-Backbone interact. energy: -0.633 local terms energy: -297.407125 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -74.421 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -861.706468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.706468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.706468 (E_RNA) where: Base-Base interactions energy: -576.600 where: short stacking energy: -245.310 Base-Backbone interact. energy: -1.790 local terms energy: -283.316028 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -807.424654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.424654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.424654 (E_RNA) where: Base-Base interactions energy: -521.449 where: short stacking energy: -247.219 Base-Backbone interact. energy: 2.728 local terms energy: -288.704180 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -702.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.186202 (E_RNA) where: Base-Base interactions energy: -467.979 where: short stacking energy: -186.711 Base-Backbone interact. energy: 2.315 local terms energy: -236.523048 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -613.122142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.122142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.122142 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -185.532 Base-Backbone interact. energy: -2.401 local terms energy: -219.256172 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -536.045207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045207 (E_RNA) where: Base-Base interactions energy: -329.147 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.074 local terms energy: -206.824888 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705947 (E_RNA) where: Base-Base interactions energy: -284.500 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.393 local terms energy: -204.812974 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -30.207 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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -399.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.136846 (E_RNA) where: Base-Base interactions energy: -236.142 where: short stacking energy: -122.590 Base-Backbone interact. energy: -1.022 local terms energy: -161.973302 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -1.981 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -272.517809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.517809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517809 (E_RNA) where: Base-Base interactions energy: -122.713 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.681 local terms energy: -149.123883 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -17.663 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -915.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.706969 (E_RNA) where: Base-Base interactions energy: -635.430 where: short stacking energy: -257.588 Base-Backbone interact. energy: -0.782 local terms energy: -279.494794 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -899.511871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.511871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.511871 (E_RNA) where: Base-Base interactions energy: -606.672 where: short stacking energy: -259.308 Base-Backbone interact. energy: -1.202 local terms energy: -291.637677 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -896.309612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.309612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.309612 (E_RNA) where: Base-Base interactions energy: -617.112 where: short stacking energy: -266.056 Base-Backbone interact. energy: 0.503 local terms energy: -279.700267 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -72.741 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -794.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.540993 (E_RNA) where: Base-Base interactions energy: -521.716 where: short stacking energy: -234.762 Base-Backbone interact. energy: -0.115 local terms energy: -272.710504 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -713.812776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.812776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.812776 (E_RNA) where: Base-Base interactions energy: -484.274 where: short stacking energy: -206.594 Base-Backbone interact. energy: -2.019 local terms energy: -227.520174 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -611.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695073 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -164.905 Base-Backbone interact. energy: -1.027 local terms energy: -227.252117 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -36.360 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -533.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481325 (E_RNA) where: Base-Base interactions energy: -329.106 where: short stacking energy: -135.279 Base-Backbone interact. energy: 0.293 local terms energy: -204.668662 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -24.205 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -429.511803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.511803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.511803 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -121.354 Base-Backbone interact. energy: -1.464 local terms energy: -196.419229 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -391.615326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615326 (E_RNA) where: Base-Base interactions energy: -221.657 where: short stacking energy: -124.006 Base-Backbone interact. energy: -1.824 local terms energy: -168.134800 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -4.018 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -244.602781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.602781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.602781 (E_RNA) where: Base-Base interactions energy: -86.481 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.406 local terms energy: -157.715704 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -937.540590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.540590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.540590 (E_RNA) where: Base-Base interactions energy: -635.901 where: short stacking energy: -260.328 Base-Backbone interact. energy: -0.705 local terms energy: -300.934602 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -75.424 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -892.512562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.512562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.512562 (E_RNA) where: Base-Base interactions energy: -615.178 where: short stacking energy: -262.575 Base-Backbone interact. energy: -1.247 local terms energy: -276.087229 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -862.454923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.454923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.454923 (E_RNA) where: Base-Base interactions energy: -570.323 where: short stacking energy: -241.180 Base-Backbone interact. energy: -1.743 local terms energy: -290.389402 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -829.584320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.584320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.584320 (E_RNA) where: Base-Base interactions energy: -554.218 where: short stacking energy: -237.302 Base-Backbone interact. energy: -0.591 local terms energy: -274.775450 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -720.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.483340 (E_RNA) where: Base-Base interactions energy: -473.697 where: short stacking energy: -199.903 Base-Backbone interact. energy: -1.850 local terms energy: -244.936200 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -625.040445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.040445 (E_RNA) where: Base-Base interactions energy: -372.456 where: short stacking energy: -182.678 Base-Backbone interact. energy: -2.194 local terms energy: -250.390249 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -50.117 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -556.139257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139257 (E_RNA) where: Base-Base interactions energy: -340.454 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.787 local terms energy: -214.898584 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -410.919025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.919025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.919025 (E_RNA) where: Base-Base interactions energy: -229.833 where: short stacking energy: -120.196 Base-Backbone interact. energy: 2.120 local terms energy: -183.206839 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -383.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817237 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -113.632 Base-Backbone interact. energy: 2.882 local terms energy: -189.542658 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -28.603 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -242.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.093028 (E_RNA) where: Base-Base interactions energy: -82.497 where: short stacking energy: -76.427 Base-Backbone interact. energy: 0.435 local terms energy: -160.030547 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -923.604518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.604518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.604518 (E_RNA) where: Base-Base interactions energy: -634.727 where: short stacking energy: -268.203 Base-Backbone interact. energy: -0.012 local terms energy: -288.865468 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -921.129716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.129716 (E_RNA) where: Base-Base interactions energy: -630.903 where: short stacking energy: -259.006 Base-Backbone interact. energy: -0.754 local terms energy: -289.473020 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -862.011286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.011286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.011286 (E_RNA) where: Base-Base interactions energy: -577.979 where: short stacking energy: -253.958 Base-Backbone interact. energy: -1.400 local terms energy: -282.631493 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -839.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.449733 (E_RNA) where: Base-Base interactions energy: -563.471 where: short stacking energy: -252.572 Base-Backbone interact. energy: -2.192 local terms energy: -273.786532 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -730.770098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.770098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.770098 (E_RNA) where: Base-Base interactions energy: -490.603 where: short stacking energy: -212.914 Base-Backbone interact. energy: -1.162 local terms energy: -239.005470 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -557.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714031 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -156.209 Base-Backbone interact. energy: 0.190 local terms energy: -222.780377 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -42.970 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -596.072389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072389 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -171.607 Base-Backbone interact. energy: 0.209 local terms energy: -212.990664 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -42.280 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -417.976372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.976372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.976372 (E_RNA) where: Base-Base interactions energy: -228.547 where: short stacking energy: -118.597 Base-Backbone interact. energy: -1.465 local terms energy: -187.964100 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -376.955907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.955907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.955907 (E_RNA) where: Base-Base interactions energy: -214.711 where: short stacking energy: -101.959 Base-Backbone interact. energy: -2.202 local terms energy: -160.042205 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -269.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.477448 (E_RNA) where: Base-Base interactions energy: -92.993 where: short stacking energy: -78.362 Base-Backbone interact. energy: 0.914 local terms energy: -177.398565 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -21.866 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -920.204098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.204098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.204098 (E_RNA) where: Base-Base interactions energy: -628.868 where: short stacking energy: -256.327 Base-Backbone interact. energy: -0.735 local terms energy: -290.600959 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -65.002 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -903.695212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.695212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.695212 (E_RNA) where: Base-Base interactions energy: -629.098 where: short stacking energy: -257.889 Base-Backbone interact. energy: -0.472 local terms energy: -274.125777 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -67.169 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -852.023863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.023863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.023863 (E_RNA) where: Base-Base interactions energy: -578.518 where: short stacking energy: -249.506 Base-Backbone interact. energy: -1.768 local terms energy: -271.737678 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -853.126196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.126196 (E_RNA) where: Base-Base interactions energy: -577.257 where: short stacking energy: -257.011 Base-Backbone interact. energy: 1.305 local terms energy: -277.173929 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -712.208566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.208566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.208566 (E_RNA) where: Base-Base interactions energy: -457.762 where: short stacking energy: -194.559 Base-Backbone interact. energy: -1.022 local terms energy: -253.424498 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -616.893949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.893949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.893949 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -191.797 Base-Backbone interact. energy: -0.381 local terms energy: -242.790769 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -541.812876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812876 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.453 local terms energy: -209.425627 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -421.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733142 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -126.191 Base-Backbone interact. energy: 1.904 local terms energy: -185.952847 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -448.021415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.021415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.021415 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.707 local terms energy: -185.990392 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -13.149 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -252.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.095470 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.574 local terms energy: -154.768324 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -931.303838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.303838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.303838 (E_RNA) where: Base-Base interactions energy: -646.493 where: short stacking energy: -277.863 Base-Backbone interact. energy: -1.040 local terms energy: -283.770408 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -895.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.262221 (E_RNA) where: Base-Base interactions energy: -604.056 where: short stacking energy: -247.395 Base-Backbone interact. energy: -0.364 local terms energy: -290.842921 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -69.573 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -67.703 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -878.998700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.998700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.998700 (E_RNA) where: Base-Base interactions energy: -602.154 where: short stacking energy: -259.682 Base-Backbone interact. energy: -0.156 local terms energy: -276.688697 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -72.950 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -844.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.399620 (E_RNA) where: Base-Base interactions energy: -575.919 where: short stacking energy: -240.817 Base-Backbone interact. energy: -2.115 local terms energy: -266.365271 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -61.926 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -703.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.951699 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -202.258 Base-Backbone interact. energy: 1.059 local terms energy: -255.720116 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -585.994278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.994278 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -171.325 Base-Backbone interact. energy: 3.005 local terms energy: -237.781780 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -535.275038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.275038 (E_RNA) where: Base-Base interactions energy: -343.282 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.802 local terms energy: -191.191013 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -451.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641197 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -137.353 Base-Backbone interact. energy: 1.265 local terms energy: -186.858511 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -384.117712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117712 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -110.440 Base-Backbone interact. energy: 0.324 local terms energy: -182.445175 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -249.595970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.595970 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.822 local terms energy: -173.052747 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -923.312131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.312131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.312131 (E_RNA) where: Base-Base interactions energy: -635.252 where: short stacking energy: -273.015 Base-Backbone interact. energy: 0.067 local terms energy: -288.126494 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -866.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.739931 (E_RNA) where: Base-Base interactions energy: -575.663 where: short stacking energy: -250.758 Base-Backbone interact. energy: -0.908 local terms energy: -290.168611 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -68.779 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -852.337382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.337382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.337382 (E_RNA) where: Base-Base interactions energy: -557.335 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.543 local terms energy: -293.459938 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -813.247933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.247933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.247933 (E_RNA) where: Base-Base interactions energy: -550.068 where: short stacking energy: -241.990 Base-Backbone interact. energy: -1.440 local terms energy: -261.739847 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -695.409501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.409501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.409501 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -179.919 Base-Backbone interact. energy: -1.340 local terms energy: -248.190144 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -608.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423819 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -179.838 Base-Backbone interact. energy: -0.433 local terms energy: -233.082184 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -560.294112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294112 (E_RNA) where: Base-Base interactions energy: -332.335 where: short stacking energy: -160.054 Base-Backbone interact. energy: -1.534 local terms energy: -226.425552 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -25.940 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -480.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374959 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -136.743 Base-Backbone interact. energy: 1.390 local terms energy: -199.034798 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -392.981305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.981305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.981305 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.594 local terms energy: -188.137631 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -252.719872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.719872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.719872 (E_RNA) where: Base-Base interactions energy: -88.495 where: short stacking energy: -64.249 Base-Backbone interact. energy: -2.374 local terms energy: -161.851324 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: 8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -918.276130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.276130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.276130 (E_RNA) where: Base-Base interactions energy: -643.448 where: short stacking energy: -281.068 Base-Backbone interact. energy: -0.962 local terms energy: -273.865829 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -891.213183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.213183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.213183 (E_RNA) where: Base-Base interactions energy: -592.066 where: short stacking energy: -272.000 Base-Backbone interact. energy: -2.668 local terms energy: -296.479492 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -844.379880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.379880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.379880 (E_RNA) where: Base-Base interactions energy: -596.577 where: short stacking energy: -251.865 Base-Backbone interact. energy: -1.355 local terms energy: -246.448009 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -798.394829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.394829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.394829 (E_RNA) where: Base-Base interactions energy: -518.499 where: short stacking energy: -228.304 Base-Backbone interact. energy: -1.744 local terms energy: -278.150999 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -696.101704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.101704 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -205.534 Base-Backbone interact. energy: 0.087 local terms energy: -249.912887 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -625.295948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.295948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.295948 (E_RNA) where: Base-Base interactions energy: -394.375 where: short stacking energy: -192.954 Base-Backbone interact. energy: -0.080 local terms energy: -230.840187 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -49.013 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -573.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593105 (E_RNA) where: Base-Base interactions energy: -356.698 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.908 local terms energy: -215.987333 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -458.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.692660 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -129.700 Base-Backbone interact. energy: 1.713 local terms energy: -199.155280 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -382.519416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.519416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.519416 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -109.781 Base-Backbone interact. energy: -1.046 local terms energy: -182.472159 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -14.763 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -240.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894390 (E_RNA) where: Base-Base interactions energy: -75.483 where: short stacking energy: -69.353 Base-Backbone interact. energy: -2.403 local terms energy: -163.008522 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -907.909981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.909981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.909981 (E_RNA) where: Base-Base interactions energy: -635.249 where: short stacking energy: -272.461 Base-Backbone interact. energy: -0.590 local terms energy: -272.071292 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -73.580 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: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -884.177899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.177899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.177899 (E_RNA) where: Base-Base interactions energy: -587.536 where: short stacking energy: -266.317 Base-Backbone interact. energy: 3.805 local terms energy: -300.446999 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -837.711073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.711073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.711073 (E_RNA) where: Base-Base interactions energy: -544.484 where: short stacking energy: -246.102 Base-Backbone interact. energy: -0.842 local terms energy: -292.385600 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -792.321263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.321263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.321263 (E_RNA) where: Base-Base interactions energy: -529.536 where: short stacking energy: -243.215 Base-Backbone interact. energy: -1.982 local terms energy: -260.802665 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -67.380 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -706.191554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191554 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -204.781 Base-Backbone interact. energy: -0.443 local terms energy: -237.502081 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -623.226019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.226019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.226019 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -173.598 Base-Backbone interact. energy: 0.504 local terms energy: -221.986730 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -594.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503809 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -171.187 Base-Backbone interact. energy: 2.275 local terms energy: -198.750175 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -472.854348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.854348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.854348 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -145.915 Base-Backbone interact. energy: -1.232 local terms energy: -168.975541 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -391.060668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.060668 (E_RNA) where: Base-Base interactions energy: -216.135 where: short stacking energy: -112.806 Base-Backbone interact. energy: -2.705 local terms energy: -172.221090 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -245.730055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.730055 (E_RNA) where: Base-Base interactions energy: -83.250 where: short stacking energy: -65.222 Base-Backbone interact. energy: 0.335 local terms energy: -162.815764 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: 7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -932.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.371508 (E_RNA) where: Base-Base interactions energy: -646.678 where: short stacking energy: -271.774 Base-Backbone interact. energy: -0.087 local terms energy: -285.606236 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -74.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -901.245435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.245435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.245435 (E_RNA) where: Base-Base interactions energy: -598.873 where: short stacking energy: -262.483 Base-Backbone interact. energy: 0.127 local terms energy: -302.498625 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -81.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -838.534732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.534732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.534732 (E_RNA) where: Base-Base interactions energy: -571.733 where: short stacking energy: -255.195 Base-Backbone interact. energy: -0.339 local terms energy: -266.462780 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -742.660763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.660763 (E_RNA) where: Base-Base interactions energy: -488.579 where: short stacking energy: -218.364 Base-Backbone interact. energy: -1.292 local terms energy: -252.790428 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -64.224 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -758.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810179 (E_RNA) where: Base-Base interactions energy: -506.592 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.860 local terms energy: -251.358082 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -644.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.731514 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -186.553 Base-Backbone interact. energy: -0.505 local terms energy: -223.839704 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -625.506621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.506621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.506621 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -172.200 Base-Backbone interact. energy: -2.918 local terms energy: -242.300674 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -493.823084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.823084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823084 (E_RNA) where: Base-Base interactions energy: -294.582 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.011 local terms energy: -199.229943 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -24.828 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -365.515971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.515971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.515971 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -99.308 Base-Backbone interact. energy: -1.624 local terms energy: -174.878176 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -2.465 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: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -224.717223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.717223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.717223 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.138 local terms energy: -130.602004 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -907.977612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.977612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.977612 (E_RNA) where: Base-Base interactions energy: -612.276 where: short stacking energy: -268.836 Base-Backbone interact. energy: 0.020 local terms energy: -295.722323 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -904.942706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.942706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.942706 (E_RNA) where: Base-Base interactions energy: -635.057 where: short stacking energy: -261.220 Base-Backbone interact. energy: -2.010 local terms energy: -267.875933 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -73.162 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -838.807210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.807210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.807210 (E_RNA) where: Base-Base interactions energy: -570.382 where: short stacking energy: -251.345 Base-Backbone interact. energy: -0.494 local terms energy: -267.931183 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -731.042984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.042984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.042984 (E_RNA) where: Base-Base interactions energy: -479.151 where: short stacking energy: -218.331 Base-Backbone interact. energy: -1.226 local terms energy: -250.665852 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -755.237300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.237300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.237300 (E_RNA) where: Base-Base interactions energy: -517.583 where: short stacking energy: -215.998 Base-Backbone interact. energy: -1.034 local terms energy: -236.620450 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -638.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.428258 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -188.780 Base-Backbone interact. energy: -0.323 local terms energy: -231.994304 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -648.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.591800 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -191.746 Base-Backbone interact. energy: -1.459 local terms energy: -221.399198 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -505.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.617921 (E_RNA) where: Base-Base interactions energy: -301.341 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.190 local terms energy: -204.086637 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -29.150 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: 60 Temperature: 1.300000 Total energy: -441.426607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.426607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.426607 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -117.008 Base-Backbone interact. energy: 0.572 local terms energy: -185.342357 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -239.410127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.410127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410127 (E_RNA) where: Base-Base interactions energy: -97.296 where: short stacking energy: -67.491 Base-Backbone interact. energy: 0.551 local terms energy: -142.665947 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: 7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -935.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.276751 (E_RNA) where: Base-Base interactions energy: -633.552 where: short stacking energy: -273.235 Base-Backbone interact. energy: 4.877 local terms energy: -306.601871 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -875.923729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.923729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.923729 (E_RNA) where: Base-Base interactions energy: -601.967 where: short stacking energy: -241.571 Base-Backbone interact. energy: -0.826 local terms energy: -273.130434 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -847.753438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.753438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.753438 (E_RNA) where: Base-Base interactions energy: -584.489 where: short stacking energy: -247.299 Base-Backbone interact. energy: -0.517 local terms energy: -262.747490 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -775.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.256725 (E_RNA) where: Base-Base interactions energy: -497.873 where: short stacking energy: -227.990 Base-Backbone interact. energy: -1.487 local terms energy: -275.896416 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -700.150344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.150344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.150344 (E_RNA) where: Base-Base interactions energy: -459.751 where: short stacking energy: -205.500 Base-Backbone interact. energy: 1.138 local terms energy: -241.537451 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -48.432 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -655.407887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.407887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.407887 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -171.358 Base-Backbone interact. energy: -2.184 local terms energy: -240.959577 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -598.491822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491822 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -173.747 Base-Backbone interact. energy: 0.040 local terms energy: -202.284027 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -525.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166771 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.673 local terms energy: -217.889827 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -432.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.479766 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.106 local terms energy: -170.117930 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -10.741 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: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -231.096717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096717 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -62.613 Base-Backbone interact. energy: 1.503 local terms energy: -160.958615 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -910.125573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.125573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.125573 (E_RNA) where: Base-Base interactions energy: -625.147 where: short stacking energy: -272.298 Base-Backbone interact. energy: 1.978 local terms energy: -286.957066 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -75.604 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -885.942967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.942967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.942967 (E_RNA) where: Base-Base interactions energy: -587.149 where: short stacking energy: -237.273 Base-Backbone interact. energy: -0.645 local terms energy: -298.149241 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -74.482 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -880.784948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.784948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.784948 (E_RNA) where: Base-Base interactions energy: -594.157 where: short stacking energy: -264.364 Base-Backbone interact. energy: -1.033 local terms energy: -285.595800 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -786.434797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.434797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.434797 (E_RNA) where: Base-Base interactions energy: -509.197 where: short stacking energy: -234.952 Base-Backbone interact. energy: 0.447 local terms energy: -277.684978 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -69.286 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -705.808497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.808497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.808497 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -208.542 Base-Backbone interact. energy: -1.695 local terms energy: -243.090695 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -647.410061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.410061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.410061 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -191.274 Base-Backbone interact. energy: -1.433 local terms energy: -230.857539 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -522.188513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188513 (E_RNA) where: Base-Base interactions energy: -296.169 where: short stacking energy: -137.878 Base-Backbone interact. energy: 0.923 local terms energy: -226.942552 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -523.442153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.442153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.442153 (E_RNA) where: Base-Base interactions energy: -322.302 where: short stacking energy: -154.179 Base-Backbone interact. energy: -2.418 local terms energy: -198.721713 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -39.331 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -372.760687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.760687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.760687 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -96.300 Base-Backbone interact. energy: 3.535 local terms energy: -190.774735 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -8.325 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -247.785885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.785885 (E_RNA) where: Base-Base interactions energy: -113.215 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.261 local terms energy: -134.309554 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: 9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -910.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.619077 (E_RNA) where: Base-Base interactions energy: -616.588 where: short stacking energy: -271.285 Base-Backbone interact. energy: -1.479 local terms energy: -292.551838 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -908.294956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.294956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.294956 (E_RNA) where: Base-Base interactions energy: -605.664 where: short stacking energy: -254.338 Base-Backbone interact. energy: -1.187 local terms energy: -301.443857 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -871.779156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.779156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.779156 (E_RNA) where: Base-Base interactions energy: -608.104 where: short stacking energy: -254.864 Base-Backbone interact. energy: -0.811 local terms energy: -262.863901 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -807.673725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.673725 (E_RNA) where: Base-Base interactions energy: -539.263 where: short stacking energy: -225.625 Base-Backbone interact. energy: -0.717 local terms energy: -267.693814 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -680.641362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.641362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.641362 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -213.213 Base-Backbone interact. energy: -1.116 local terms energy: -255.412223 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -629.511517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.511517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.511517 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -178.928 Base-Backbone interact. energy: 1.197 local terms energy: -254.662936 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -519.993891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993891 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -160.236 Base-Backbone interact. energy: 6.619 local terms energy: -208.276539 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -557.991356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991356 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -158.659 Base-Backbone interact. energy: 1.270 local terms energy: -193.301770 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -325.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264824 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -95.029 Base-Backbone interact. energy: -1.333 local terms energy: -174.590766 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -245.953291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.953291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.953291 (E_RNA) where: Base-Base interactions energy: -70.013 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.089 local terms energy: -175.851101 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -932.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.189967 (E_RNA) where: Base-Base interactions energy: -626.501 where: short stacking energy: -251.363 Base-Backbone interact. energy: -1.128 local terms energy: -304.560178 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -914.379772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.379772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.379772 (E_RNA) where: Base-Base interactions energy: -614.891 where: short stacking energy: -260.865 Base-Backbone interact. energy: -0.875 local terms energy: -298.613407 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -870.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.125379 (E_RNA) where: Base-Base interactions energy: -586.946 where: short stacking energy: -260.028 Base-Backbone interact. energy: -0.755 local terms energy: -282.424508 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -805.570208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.570208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.570208 (E_RNA) where: Base-Base interactions energy: -534.939 where: short stacking energy: -244.584 Base-Backbone interact. energy: -0.652 local terms energy: -269.979324 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -687.815994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.815994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.815994 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -186.898 Base-Backbone interact. energy: -0.421 local terms energy: -249.203226 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -691.540362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.540362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.540362 (E_RNA) where: Base-Base interactions energy: -455.537 where: short stacking energy: -199.565 Base-Backbone interact. energy: 4.333 local terms energy: -240.336812 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -575.234724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234724 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.245 local terms energy: -207.846058 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -488.941678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.941678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941678 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -118.979 Base-Backbone interact. energy: -1.168 local terms energy: -230.933029 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -31.456 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -321.749504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.749504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.749504 (E_RNA) where: Base-Base interactions energy: -158.968 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.865 local terms energy: -161.916368 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -249.836847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.836847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.836847 (E_RNA) where: Base-Base interactions energy: -76.387 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.985 local terms energy: -172.464642 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -930.533753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.533753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.533753 (E_RNA) where: Base-Base interactions energy: -637.832 where: short stacking energy: -247.356 Base-Backbone interact. energy: 0.600 local terms energy: -293.301576 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -890.572765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.572765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.572765 (E_RNA) where: Base-Base interactions energy: -604.476 where: short stacking energy: -272.765 Base-Backbone interact. energy: -0.383 local terms energy: -285.714373 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -880.157874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.157874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.157874 (E_RNA) where: Base-Base interactions energy: -573.547 where: short stacking energy: -239.267 Base-Backbone interact. energy: -0.183 local terms energy: -306.428086 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -65.396 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -843.450702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.450702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.450702 (E_RNA) where: Base-Base interactions energy: -559.536 where: short stacking energy: -240.749 Base-Backbone interact. energy: 0.682 local terms energy: -284.596581 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -70.116 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -702.102590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.102590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.102590 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -214.747 Base-Backbone interact. energy: -0.391 local terms energy: -244.884605 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -60.485 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -714.506847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.506847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.506847 (E_RNA) where: Base-Base interactions energy: -477.712 where: short stacking energy: -221.479 Base-Backbone interact. energy: -1.850 local terms energy: -234.944649 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -576.173243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173243 (E_RNA) where: Base-Base interactions energy: -350.896 where: short stacking energy: -149.752 Base-Backbone interact. energy: 0.118 local terms energy: -225.395595 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -476.732812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.732812 (E_RNA) where: Base-Base interactions energy: -268.851 where: short stacking energy: -126.538 Base-Backbone interact. energy: 2.783 local terms energy: -210.664851 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -303.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.297509 (E_RNA) where: Base-Base interactions energy: -145.262 where: short stacking energy: -79.801 Base-Backbone interact. energy: 2.344 local terms energy: -160.379038 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -233.717177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717177 (E_RNA) where: Base-Base interactions energy: -96.818 where: short stacking energy: -69.043 Base-Backbone interact. energy: 3.604 local terms energy: -140.503613 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -939.780921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.780921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.780921 (E_RNA) where: Base-Base interactions energy: -647.590 where: short stacking energy: -253.343 Base-Backbone interact. energy: 1.224 local terms energy: -293.414584 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -909.037276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.037276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.037276 (E_RNA) where: Base-Base interactions energy: -605.419 where: short stacking energy: -272.834 Base-Backbone interact. energy: 0.727 local terms energy: -304.345408 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -879.016389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.016389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.016389 (E_RNA) where: Base-Base interactions energy: -600.668 where: short stacking energy: -270.202 Base-Backbone interact. energy: -0.328 local terms energy: -278.019767 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -820.305723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.305723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.305723 (E_RNA) where: Base-Base interactions energy: -540.106 where: short stacking energy: -237.804 Base-Backbone interact. energy: -0.874 local terms energy: -279.325991 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -71.200 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -754.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.792979 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.530 local terms energy: -261.902972 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -56.943 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -659.122011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.122011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.122011 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -184.599 Base-Backbone interact. energy: -1.829 local terms energy: -229.386432 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -51.895 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -559.259009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259009 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.364 local terms energy: -205.798330 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978658 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.618 local terms energy: -206.670514 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -26.659 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -328.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.430452 (E_RNA) where: Base-Base interactions energy: -148.918 where: short stacking energy: -83.345 Base-Backbone interact. energy: -1.810 local terms energy: -177.701648 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -244.524589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.524589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.524589 (E_RNA) where: Base-Base interactions energy: -67.222 where: short stacking energy: -63.152 Base-Backbone interact. energy: -0.884 local terms energy: -176.419157 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -3.274 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -923.154389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.154389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.154389 (E_RNA) where: Base-Base interactions energy: -633.227 where: short stacking energy: -255.527 Base-Backbone interact. energy: 0.893 local terms energy: -290.820763 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -72.122 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -906.565950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.565950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.565950 (E_RNA) where: Base-Base interactions energy: -630.410 where: short stacking energy: -276.428 Base-Backbone interact. energy: 2.205 local terms energy: -278.360693 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -80.452 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -885.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.766677 (E_RNA) where: Base-Base interactions energy: -593.960 where: short stacking energy: -245.105 Base-Backbone interact. energy: -0.097 local terms energy: -291.709308 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -787.409071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.409071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.409071 (E_RNA) where: Base-Base interactions energy: -514.793 where: short stacking energy: -238.560 Base-Backbone interact. energy: -1.707 local terms energy: -270.908928 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -63.080 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -760.642628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.642628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.642628 (E_RNA) where: Base-Base interactions energy: -488.077 where: short stacking energy: -225.489 Base-Backbone interact. energy: 0.304 local terms energy: -272.869755 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -64.019 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -682.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.493093 (E_RNA) where: Base-Base interactions energy: -450.513 where: short stacking energy: -191.346 Base-Backbone interact. energy: -1.959 local terms energy: -230.021230 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -46.263 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -576.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549359 (E_RNA) where: Base-Base interactions energy: -369.449 where: short stacking energy: -166.219 Base-Backbone interact. energy: -1.105 local terms energy: -205.994915 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.169111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169111 (E_RNA) where: Base-Base interactions energy: -292.899 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.218 local terms energy: -197.052121 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -363.648343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.648343 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.604 local terms energy: -193.589206 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -14.149 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -237.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.271947 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -63.649 Base-Backbone interact. energy: 0.116 local terms energy: -136.168574 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -12.017 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -910.158849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.158849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.158849 (E_RNA) where: Base-Base interactions energy: -624.512 where: short stacking energy: -241.843 Base-Backbone interact. energy: -1.281 local terms energy: -284.365471 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -72.865 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -899.329373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.329373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.329373 (E_RNA) where: Base-Base interactions energy: -608.136 where: short stacking energy: -258.491 Base-Backbone interact. energy: -0.718 local terms energy: -290.475911 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -72.580 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -883.906136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.906136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.906136 (E_RNA) where: Base-Base interactions energy: -610.896 where: short stacking energy: -261.021 Base-Backbone interact. energy: 0.792 local terms energy: -273.801345 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -779.863626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.863626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.863626 (E_RNA) where: Base-Base interactions energy: -522.044 where: short stacking energy: -224.056 Base-Backbone interact. energy: -1.530 local terms energy: -256.290414 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -779.665897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.665897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.665897 (E_RNA) where: Base-Base interactions energy: -514.069 where: short stacking energy: -232.387 Base-Backbone interact. energy: 0.240 local terms energy: -265.837332 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -670.876741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.876741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.876741 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.412 local terms energy: -239.408028 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -44.765 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -549.082980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082980 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -141.121 Base-Backbone interact. energy: -2.093 local terms energy: -206.106875 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -27.786 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -500.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.577570 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -146.946 Base-Backbone interact. energy: 0.144 local terms energy: -198.644471 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -278.993739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.993739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.993739 (E_RNA) where: Base-Base interactions energy: -86.886 where: short stacking energy: -72.354 Base-Backbone interact. energy: 3.350 local terms energy: -195.458009 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -308.395048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.395048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.395048 (E_RNA) where: Base-Base interactions energy: -143.928 where: short stacking energy: -94.691 Base-Backbone interact. energy: -1.228 local terms energy: -163.239166 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -935.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.275099 (E_RNA) where: Base-Base interactions energy: -629.623 where: short stacking energy: -249.539 Base-Backbone interact. energy: 0.949 local terms energy: -306.600736 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -73.420 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -894.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.507124 (E_RNA) where: Base-Base interactions energy: -614.030 where: short stacking energy: -263.759 Base-Backbone interact. energy: -4.129 local terms energy: -276.348453 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -877.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.880309 (E_RNA) where: Base-Base interactions energy: -605.331 where: short stacking energy: -248.627 Base-Backbone interact. energy: -1.045 local terms energy: -271.503913 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -791.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.713342 (E_RNA) where: Base-Base interactions energy: -520.329 where: short stacking energy: -232.038 Base-Backbone interact. energy: 1.218 local terms energy: -272.603191 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -67.184 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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -796.921928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.921928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.921928 (E_RNA) where: Base-Base interactions energy: -534.014 where: short stacking energy: -232.460 Base-Backbone interact. energy: -2.057 local terms energy: -260.850292 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -677.239664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.239664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.239664 (E_RNA) where: Base-Base interactions energy: -467.467 where: short stacking energy: -212.036 Base-Backbone interact. energy: 4.008 local terms energy: -213.780836 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -43.232 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -557.347626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347626 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.029 local terms energy: -209.227468 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -30.703 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -496.809747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809747 (E_RNA) where: Base-Base interactions energy: -291.512 where: short stacking energy: -140.795 Base-Backbone interact. energy: 0.438 local terms energy: -205.735639 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -285.560483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.560483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.560483 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.823 local terms energy: -169.874362 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -4.556 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -321.980236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980236 (E_RNA) where: Base-Base interactions energy: -163.732 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.633 local terms energy: -157.615435 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -931.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.177406 (E_RNA) where: Base-Base interactions energy: -651.572 where: short stacking energy: -272.780 Base-Backbone interact. energy: 0.402 local terms energy: -280.006798 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -915.369459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.369459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.369459 (E_RNA) where: Base-Base interactions energy: -635.570 where: short stacking energy: -258.799 Base-Backbone interact. energy: -0.699 local terms energy: -279.100310 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -69.549 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -824.462637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.462637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.462637 (E_RNA) where: Base-Base interactions energy: -538.796 where: short stacking energy: -243.450 Base-Backbone interact. energy: -0.799 local terms energy: -284.867694 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -70.531 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -871.773130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.773130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.773130 (E_RNA) where: Base-Base interactions energy: -603.965 where: short stacking energy: -250.553 Base-Backbone interact. energy: -2.279 local terms energy: -265.528939 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -75.590 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -752.010156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.010156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.010156 (E_RNA) where: Base-Base interactions energy: -486.566 where: short stacking energy: -225.062 Base-Backbone interact. energy: -2.324 local terms energy: -263.119584 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -696.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.652748 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -187.857 Base-Backbone interact. energy: 1.098 local terms energy: -223.590944 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -43.046 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -506.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.274460 (E_RNA) where: Base-Base interactions energy: -310.346 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.465 local terms energy: -195.464244 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -478.015937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.015937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.015937 (E_RNA) where: Base-Base interactions energy: -269.238 where: short stacking energy: -120.851 Base-Backbone interact. energy: 0.757 local terms energy: -209.534279 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -14.415 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: 70 Temperature: 1.300000 Total energy: -334.324102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.324102 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -94.085 Base-Backbone interact. energy: 1.487 local terms energy: -188.407220 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -239.683621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.683621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683621 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -62.021 Base-Backbone interact. energy: -0.065 local terms energy: -173.538981 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -935.602711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.602711 (E_RNA) where: Base-Base interactions energy: -642.051 where: short stacking energy: -262.275 Base-Backbone interact. energy: -3.008 local terms energy: -290.543408 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -849.983517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.983517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.983517 (E_RNA) where: Base-Base interactions energy: -558.091 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.416 local terms energy: -291.476898 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -869.826342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.826342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.826342 (E_RNA) where: Base-Base interactions energy: -625.497 where: short stacking energy: -254.325 Base-Backbone interact. energy: 4.539 local terms energy: -248.868459 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -883.648371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.648371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.648371 (E_RNA) where: Base-Base interactions energy: -612.006 where: short stacking energy: -250.545 Base-Backbone interact. energy: -1.968 local terms energy: -269.674846 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -733.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.358618 (E_RNA) where: Base-Base interactions energy: -470.896 where: short stacking energy: -231.251 Base-Backbone interact. energy: -0.425 local terms energy: -262.037599 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -703.890180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.890180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.890180 (E_RNA) where: Base-Base interactions energy: -469.985 where: short stacking energy: -205.252 Base-Backbone interact. energy: 0.850 local terms energy: -234.754887 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -521.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408644 (E_RNA) where: Base-Base interactions energy: -322.041 where: short stacking energy: -136.912 Base-Backbone interact. energy: 1.268 local terms energy: -200.635055 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -487.330665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.330665 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -146.221 Base-Backbone interact. energy: 0.174 local terms energy: -187.422911 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -340.864393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.864393 (E_RNA) where: Base-Base interactions energy: -160.868 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.058 local terms energy: -179.938302 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -257.098139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.098139 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -55.326 Base-Backbone interact. energy: -1.212 local terms energy: -156.805759 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: 20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -926.213625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.213625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.213625 (E_RNA) where: Base-Base interactions energy: -617.422 where: short stacking energy: -278.901 Base-Backbone interact. energy: -1.113 local terms energy: -307.679258 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -854.345011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.345011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.345011 (E_RNA) where: Base-Base interactions energy: -561.134 where: short stacking energy: -262.140 Base-Backbone interact. energy: -1.390 local terms energy: -291.820914 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -900.044185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.044185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.044185 (E_RNA) where: Base-Base interactions energy: -613.677 where: short stacking energy: -253.955 Base-Backbone interact. energy: 1.609 local terms energy: -287.975446 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -873.860280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.860280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.860280 (E_RNA) where: Base-Base interactions energy: -600.337 where: short stacking energy: -248.443 Base-Backbone interact. energy: -0.573 local terms energy: -272.949988 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -67.292 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -761.721866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.721866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.721866 (E_RNA) where: Base-Base interactions energy: -485.049 where: short stacking energy: -224.399 Base-Backbone interact. energy: -0.832 local terms energy: -275.840642 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -684.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.287883 (E_RNA) where: Base-Base interactions energy: -462.506 where: short stacking energy: -202.747 Base-Backbone interact. energy: -0.381 local terms energy: -221.400274 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -42.718 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: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.184134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184134 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -139.874 Base-Backbone interact. energy: -1.507 local terms energy: -215.563042 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -36.059 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -471.377722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.377722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377722 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -124.360 Base-Backbone interact. energy: 5.709 local terms energy: -202.238702 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -341.450518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.450518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.450518 (E_RNA) where: Base-Base interactions energy: -171.425 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.321 local terms energy: -169.703949 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -6.505 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -228.896307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.896307 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -76.486 Base-Backbone interact. energy: 3.712 local terms energy: -143.165652 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -928.483531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.483531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.483531 (E_RNA) where: Base-Base interactions energy: -629.276 where: short stacking energy: -259.400 Base-Backbone interact. energy: 1.006 local terms energy: -300.213078 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -926.484407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.484407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.484407 (E_RNA) where: Base-Base interactions energy: -630.700 where: short stacking energy: -256.425 Base-Backbone interact. energy: -4.580 local terms energy: -291.204445 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -831.936892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.936892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.936892 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -243.982 Base-Backbone interact. energy: 2.680 local terms energy: -272.313878 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -852.012635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.012635 (E_RNA) where: Base-Base interactions energy: -584.275 where: short stacking energy: -231.732 Base-Backbone interact. energy: -1.793 local terms energy: -265.945209 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -771.039417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.039417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.039417 (E_RNA) where: Base-Base interactions energy: -517.634 where: short stacking energy: -242.779 Base-Backbone interact. energy: -0.665 local terms energy: -252.739763 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -655.443878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.443878 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -170.396 Base-Backbone interact. energy: -1.617 local terms energy: -244.138595 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -44.844 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -549.188489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.188489 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.802 local terms energy: -223.078633 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -44.237 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -506.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712205 (E_RNA) where: Base-Base interactions energy: -286.967 where: short stacking energy: -148.939 Base-Backbone interact. energy: 4.138 local terms energy: -223.882835 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -334.858202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.858202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.858202 (E_RNA) where: Base-Base interactions energy: -143.952 where: short stacking energy: -93.265 Base-Backbone interact. energy: -1.528 local terms energy: -189.377265 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -273.794611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.794611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.794611 (E_RNA) where: Base-Base interactions energy: -112.656 where: short stacking energy: -56.843 Base-Backbone interact. energy: 3.353 local terms energy: -164.491564 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: 12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -936.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.572178 (E_RNA) where: Base-Base interactions energy: -635.357 where: short stacking energy: -264.525 Base-Backbone interact. energy: -1.215 local terms energy: -299.999526 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -933.899351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.899351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.899351 (E_RNA) where: Base-Base interactions energy: -635.565 where: short stacking energy: -252.101 Base-Backbone interact. energy: -0.667 local terms energy: -297.667435 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -889.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.315810 (E_RNA) where: Base-Base interactions energy: -619.971 where: short stacking energy: -235.257 Base-Backbone interact. energy: 7.732 local terms energy: -277.076896 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -69.311 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -793.416271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.416271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.416271 (E_RNA) where: Base-Base interactions energy: -536.019 where: short stacking energy: -244.380 Base-Backbone interact. energy: -0.903 local terms energy: -256.493675 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -66.729 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -729.683781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.683781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.683781 (E_RNA) where: Base-Base interactions energy: -471.094 where: short stacking energy: -226.750 Base-Backbone interact. energy: 0.846 local terms energy: -259.435184 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -664.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.804847 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -173.398 Base-Backbone interact. energy: -1.853 local terms energy: -247.901449 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -48.883 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -544.862147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862147 (E_RNA) where: Base-Base interactions energy: -337.445 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.479 local terms energy: -206.937952 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -527.141316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141316 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -153.698 Base-Backbone interact. energy: 1.111 local terms energy: -202.701700 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -272.954098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.954098 (E_RNA) where: Base-Base interactions energy: -103.946 where: short stacking energy: -67.113 Base-Backbone interact. energy: 2.870 local terms energy: -171.878354 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.965 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -292.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.812465 (E_RNA) where: Base-Base interactions energy: -125.613 where: short stacking energy: -77.698 Base-Backbone interact. energy: -1.202 local terms energy: -165.997164 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: 4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -935.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.958806 (E_RNA) where: Base-Base interactions energy: -637.259 where: short stacking energy: -273.351 Base-Backbone interact. energy: -1.762 local terms energy: -296.936984 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -915.239013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.239013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.239013 (E_RNA) where: Base-Base interactions energy: -633.863 where: short stacking energy: -253.376 Base-Backbone interact. energy: 1.363 local terms energy: -282.739780 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -71.749 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -901.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.504392 (E_RNA) where: Base-Base interactions energy: -623.998 where: short stacking energy: -249.649 Base-Backbone interact. energy: 0.169 local terms energy: -277.675179 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -77.027 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -776.307528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.307528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.307528 (E_RNA) where: Base-Base interactions energy: -515.711 where: short stacking energy: -239.501 Base-Backbone interact. energy: -0.463 local terms energy: -260.133605 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -728.389376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.389376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.389376 (E_RNA) where: Base-Base interactions energy: -482.698 where: short stacking energy: -203.424 Base-Backbone interact. energy: -0.871 local terms energy: -244.820287 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -663.255985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.255985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.255985 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -188.572 Base-Backbone interact. energy: -1.297 local terms energy: -228.564055 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -497.974530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.974530 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -137.186 Base-Backbone interact. energy: -1.045 local terms energy: -206.176115 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -449.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.374432 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -129.834 Base-Backbone interact. energy: 3.305 local terms energy: -200.125229 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -22.302 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -305.200666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.200666 (E_RNA) where: Base-Base interactions energy: -124.235 where: short stacking energy: -99.769 Base-Backbone interact. energy: 0.298 local terms energy: -181.262898 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -11.182 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -299.498482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.498482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.498482 (E_RNA) where: Base-Base interactions energy: -138.723 where: short stacking energy: -81.561 Base-Backbone interact. energy: 1.528 local terms energy: -162.303275 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -944.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.253215 (E_RNA) where: Base-Base interactions energy: -638.696 where: short stacking energy: -272.901 Base-Backbone interact. energy: 1.232 local terms energy: -306.790021 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -917.808036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.808036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.808036 (E_RNA) where: Base-Base interactions energy: -630.800 where: short stacking energy: -260.297 Base-Backbone interact. energy: -1.332 local terms energy: -285.676430 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -70.982 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -895.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.515050 (E_RNA) where: Base-Base interactions energy: -616.678 where: short stacking energy: -259.137 Base-Backbone interact. energy: 0.717 local terms energy: -279.553960 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -811.242552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.242552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.242552 (E_RNA) where: Base-Base interactions energy: -539.640 where: short stacking energy: -220.866 Base-Backbone interact. energy: 1.333 local terms energy: -272.935728 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -732.326527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.326527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.326527 (E_RNA) where: Base-Base interactions energy: -460.627 where: short stacking energy: -224.647 Base-Backbone interact. energy: 0.043 local terms energy: -271.742203 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -68.808 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -689.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.491780 (E_RNA) where: Base-Base interactions energy: -456.724 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.692 local terms energy: -232.075751 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -516.446151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446151 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -152.516 Base-Backbone interact. energy: -1.966 local terms energy: -214.672665 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -473.146387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.146387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.146387 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -139.225 Base-Backbone interact. energy: 0.595 local terms energy: -186.698117 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -28.669 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -321.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716010 (E_RNA) where: Base-Base interactions energy: -165.671 where: short stacking energy: -108.699 Base-Backbone interact. energy: -0.072 local terms energy: -155.973486 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -248.126215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126215 (E_RNA) where: Base-Base interactions energy: -96.341 where: short stacking energy: -80.770 Base-Backbone interact. energy: 3.621 local terms energy: -155.405390 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: 11.275 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -935.262164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.262164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.262164 (E_RNA) where: Base-Base interactions energy: -635.604 where: short stacking energy: -262.734 Base-Backbone interact. energy: -1.387 local terms energy: -298.270891 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -79.225 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -927.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.926610 (E_RNA) where: Base-Base interactions energy: -642.844 where: short stacking energy: -256.438 Base-Backbone interact. energy: 3.065 local terms energy: -288.147938 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -903.370108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.370108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.370108 (E_RNA) where: Base-Base interactions energy: -609.199 where: short stacking energy: -262.022 Base-Backbone interact. energy: 0.013 local terms energy: -294.184630 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -818.052447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.052447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.052447 (E_RNA) where: Base-Base interactions energy: -546.088 where: short stacking energy: -237.817 Base-Backbone interact. energy: -1.627 local terms energy: -270.337452 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -733.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.456587 (E_RNA) where: Base-Base interactions energy: -483.357 where: short stacking energy: -227.354 Base-Backbone interact. energy: -1.371 local terms energy: -248.729490 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -57.063 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -648.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.950739 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -183.110 Base-Backbone interact. energy: -0.390 local terms energy: -220.704749 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -40.725 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -503.838168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.838168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838168 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -144.073 Base-Backbone interact. energy: -1.445 local terms energy: -210.991752 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -474.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077456 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -145.856 Base-Backbone interact. energy: 2.490 local terms energy: -190.793831 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -307.313572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.313572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.313572 (E_RNA) where: Base-Base interactions energy: -133.788 where: short stacking energy: -78.394 Base-Backbone interact. energy: 1.526 local terms energy: -175.050919 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: 0.009 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -234.850279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850279 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -73.823 Base-Backbone interact. energy: 1.285 local terms energy: -150.592534 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: 6.232 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -956.777232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.777232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.777232 (E_RNA) where: Base-Base interactions energy: -676.464 where: short stacking energy: -258.489 Base-Backbone interact. energy: -0.095 local terms energy: -280.218558 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -885.116353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.116353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.116353 (E_RNA) where: Base-Base interactions energy: -595.897 where: short stacking energy: -254.713 Base-Backbone interact. energy: 1.127 local terms energy: -290.346875 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -903.517304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.517304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.517304 (E_RNA) where: Base-Base interactions energy: -629.142 where: short stacking energy: -269.980 Base-Backbone interact. energy: -0.865 local terms energy: -273.511139 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -842.635386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.635386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.635386 (E_RNA) where: Base-Base interactions energy: -557.386 where: short stacking energy: -247.911 Base-Backbone interact. energy: -1.547 local terms energy: -283.702771 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -668.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.150382 (E_RNA) where: Base-Base interactions energy: -444.985 where: short stacking energy: -190.119 Base-Backbone interact. energy: -0.774 local terms energy: -222.391500 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -38.415 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -681.406641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.406641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.406641 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -202.781 Base-Backbone interact. energy: -0.967 local terms energy: -233.053054 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -58.912 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -517.254785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.254785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254785 (E_RNA) where: Base-Base interactions energy: -288.635 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.870 local terms energy: -227.749767 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -494.700061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.700061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.700061 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -151.459 Base-Backbone interact. energy: 0.600 local terms energy: -205.327603 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -28.771 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -336.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119618 (E_RNA) where: Base-Base interactions energy: -160.936 where: short stacking energy: -100.627 Base-Backbone interact. energy: 0.057 local terms energy: -175.240580 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -254.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.323003 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.829 local terms energy: -148.586217 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -969.097167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.097167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.097167 (E_RNA) where: Base-Base interactions energy: -687.741 where: short stacking energy: -265.261 Base-Backbone interact. energy: 6.109 local terms energy: -287.465224 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -69.003 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -933.899367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.899367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.899367 (E_RNA) where: Base-Base interactions energy: -641.143 where: short stacking energy: -277.784 Base-Backbone interact. energy: -1.263 local terms energy: -291.493217 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -77.323 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -869.350009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.350009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.350009 (E_RNA) where: Base-Base interactions energy: -589.281 where: short stacking energy: -252.081 Base-Backbone interact. energy: -0.459 local terms energy: -279.609925 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -848.962167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.962167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.962167 (E_RNA) where: Base-Base interactions energy: -555.762 where: short stacking energy: -237.771 Base-Backbone interact. energy: -1.191 local terms energy: -292.009195 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -695.886552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.886552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.886552 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.267 local terms energy: -259.269079 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -733.964449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.964449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.964449 (E_RNA) where: Base-Base interactions energy: -487.826 where: short stacking energy: -219.942 Base-Backbone interact. energy: 0.972 local terms energy: -247.110720 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -60.931 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -544.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018662 (E_RNA) where: Base-Base interactions energy: -325.777 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.920 local terms energy: -217.320953 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -527.407334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.407334 (E_RNA) where: Base-Base interactions energy: -322.037 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.816 local terms energy: -204.554701 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -26.710 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -316.892449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892449 (E_RNA) where: Base-Base interactions energy: -146.561 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.487 local terms energy: -169.844553 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: 6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -246.209688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.209688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.209688 (E_RNA) where: Base-Base interactions energy: -74.433 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.473 local terms energy: -171.303457 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: 12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -976.556728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.556728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.556728 (E_RNA) where: Base-Base interactions energy: -682.919 where: short stacking energy: -261.209 Base-Backbone interact. energy: 2.351 local terms energy: -295.988249 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -70.964 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -924.517895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.517895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.517895 (E_RNA) where: Base-Base interactions energy: -645.947 where: short stacking energy: -276.878 Base-Backbone interact. energy: 2.696 local terms energy: -281.267446 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -75.675 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -901.971871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.971871 (E_RNA) where: Base-Base interactions energy: -627.142 where: short stacking energy: -259.242 Base-Backbone interact. energy: -2.532 local terms energy: -272.298312 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -66.112 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -874.422080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.422080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422080 (E_RNA) where: Base-Base interactions energy: -570.807 where: short stacking energy: -245.744 Base-Backbone interact. energy: -2.117 local terms energy: -301.497535 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -781.644470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.644470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.644470 (E_RNA) where: Base-Base interactions energy: -499.985 where: short stacking energy: -229.244 Base-Backbone interact. energy: -0.719 local terms energy: -280.940513 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -70.275 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -634.112371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.112371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.112371 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -167.306 Base-Backbone interact. energy: -1.287 local terms energy: -232.843144 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -547.448095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448095 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -147.671 Base-Backbone interact. energy: -2.370 local terms energy: -188.774042 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -24.707 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -484.589146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589146 (E_RNA) where: Base-Base interactions energy: -276.860 where: short stacking energy: -145.354 Base-Backbone interact. energy: 2.107 local terms energy: -209.835563 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -29.860 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -310.929177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.929177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.929177 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.748 local terms energy: -159.196756 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: 9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -240.741685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.741685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.741685 (E_RNA) where: Base-Base interactions energy: -89.802 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.026 local terms energy: -150.913582 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -959.054104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.054104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.054104 (E_RNA) where: Base-Base interactions energy: -669.751 where: short stacking energy: -276.405 Base-Backbone interact. energy: -0.194 local terms energy: -289.109544 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -946.512206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.512206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.512206 (E_RNA) where: Base-Base interactions energy: -671.655 where: short stacking energy: -273.665 Base-Backbone interact. energy: 0.495 local terms energy: -275.352690 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -73.652 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -851.143408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.143408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.143408 (E_RNA) where: Base-Base interactions energy: -575.981 where: short stacking energy: -249.558 Base-Backbone interact. energy: -1.232 local terms energy: -273.930369 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -864.471122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.471122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.471122 (E_RNA) where: Base-Base interactions energy: -590.976 where: short stacking energy: -279.739 Base-Backbone interact. energy: -0.799 local terms energy: -272.695878 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -81.142 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -779.165583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.165583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.165583 (E_RNA) where: Base-Base interactions energy: -511.216 where: short stacking energy: -221.513 Base-Backbone interact. energy: -2.829 local terms energy: -265.120439 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -653.183523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.183523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.183523 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.599 local terms energy: -229.149810 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -46.557 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -542.238153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238153 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -129.627 Base-Backbone interact. energy: -1.106 local terms energy: -204.090238 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -480.905806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.905806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905806 (E_RNA) where: Base-Base interactions energy: -284.122 where: short stacking energy: -127.748 Base-Backbone interact. energy: 0.085 local terms energy: -196.868540 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -317.925543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925543 (E_RNA) where: Base-Base interactions energy: -158.350 where: short stacking energy: -83.060 Base-Backbone interact. energy: 3.544 local terms energy: -163.120086 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: 3.438 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -254.511805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.511805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511805 (E_RNA) where: Base-Base interactions energy: -93.218 where: short stacking energy: -80.783 Base-Backbone interact. energy: -1.309 local terms energy: -159.985279 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -958.591461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.591461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.591461 (E_RNA) where: Base-Base interactions energy: -650.268 where: short stacking energy: -263.671 Base-Backbone interact. energy: 2.509 local terms energy: -310.832309 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -78.218 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -943.591893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.591893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.591893 (E_RNA) where: Base-Base interactions energy: -650.849 where: short stacking energy: -268.932 Base-Backbone interact. energy: 0.288 local terms energy: -293.030726 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -880.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.521602 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -281.352 Base-Backbone interact. energy: 3.592 local terms energy: -295.203446 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -857.497999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.497999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.497999 (E_RNA) where: Base-Base interactions energy: -581.317 where: short stacking energy: -267.435 Base-Backbone interact. energy: -0.253 local terms energy: -275.928548 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -83.268 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: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -787.288507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.288507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288507 (E_RNA) where: Base-Base interactions energy: -513.300 where: short stacking energy: -236.484 Base-Backbone interact. energy: -0.518 local terms energy: -273.470087 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -70.816 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -645.276183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.276183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.276183 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -184.764 Base-Backbone interact. energy: -0.167 local terms energy: -228.843735 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -37.407 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -545.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894019 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -166.552 Base-Backbone interact. energy: 0.811 local terms energy: -214.560576 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -456.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.868402 (E_RNA) where: Base-Base interactions energy: -279.360 where: short stacking energy: -121.783 Base-Backbone interact. energy: 0.377 local terms energy: -177.885396 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -337.317763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.317763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317763 (E_RNA) where: Base-Base interactions energy: -169.783 where: short stacking energy: -110.266 Base-Backbone interact. energy: 0.312 local terms energy: -167.846941 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -238.969664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969664 (E_RNA) where: Base-Base interactions energy: -97.810 where: short stacking energy: -89.574 Base-Backbone interact. energy: 2.162 local terms energy: -143.320921 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: 6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -971.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.970238 (E_RNA) where: Base-Base interactions energy: -677.037 where: short stacking energy: -277.957 Base-Backbone interact. energy: 0.607 local terms energy: -295.540230 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -79.642 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -916.596842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.596842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.596842 (E_RNA) where: Base-Base interactions energy: -636.063 where: short stacking energy: -263.028 Base-Backbone interact. energy: -1.220 local terms energy: -279.314278 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -71.681 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: 83 Temperature: 1.000000 Total energy: -856.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.482925 (E_RNA) where: Base-Base interactions energy: -569.774 where: short stacking energy: -271.079 Base-Backbone interact. energy: -1.159 local terms energy: -285.549841 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -849.288700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.288700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.288700 (E_RNA) where: Base-Base interactions energy: -560.443 where: short stacking energy: -243.984 Base-Backbone interact. energy: -0.486 local terms energy: -288.359607 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -75.762 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -762.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.306815 (E_RNA) where: Base-Base interactions energy: -511.684 where: short stacking energy: -233.722 Base-Backbone interact. energy: -0.996 local terms energy: -249.626998 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -646.052165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.052165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.052165 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.435 local terms energy: -231.525839 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -38.873 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -583.732437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732437 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.293 local terms energy: -218.955091 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -484.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.958210 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -128.305 Base-Backbone interact. energy: 2.855 local terms energy: -200.180921 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -322.173867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.173867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.173867 (E_RNA) where: Base-Base interactions energy: -149.137 where: short stacking energy: -104.162 Base-Backbone interact. energy: -2.218 local terms energy: -170.819067 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -250.350984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.350984 (E_RNA) where: Base-Base interactions energy: -84.916 where: short stacking energy: -75.100 Base-Backbone interact. energy: -1.780 local terms energy: -163.655156 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -21.508 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -933.513357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.513357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.513357 (E_RNA) where: Base-Base interactions energy: -653.378 where: short stacking energy: -252.855 Base-Backbone interact. energy: -0.451 local terms energy: -279.684250 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -69.491 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -929.138880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.138880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.138880 (E_RNA) where: Base-Base interactions energy: -640.723 where: short stacking energy: -243.998 Base-Backbone interact. energy: -1.323 local terms energy: -287.093336 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -858.670228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.670228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.670228 (E_RNA) where: Base-Base interactions energy: -594.946 where: short stacking energy: -256.625 Base-Backbone interact. energy: 1.983 local terms energy: -265.707745 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -861.137728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.137728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.137728 (E_RNA) where: Base-Base interactions energy: -578.785 where: short stacking energy: -260.471 Base-Backbone interact. energy: -1.118 local terms energy: -281.235121 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -769.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.047839 (E_RNA) where: Base-Base interactions energy: -505.557 where: short stacking energy: -234.380 Base-Backbone interact. energy: -0.813 local terms energy: -262.677113 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -634.533807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.533807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.533807 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.990 local terms energy: -225.650179 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -568.255292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255292 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.800 local terms energy: -222.989167 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026535 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.674 local terms energy: -196.271430 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -335.172026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.172026 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.828 local terms energy: -172.431001 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -14.941 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -240.129357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.129357 (E_RNA) where: Base-Base interactions energy: -85.690 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.264 local terms energy: -154.174593 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -957.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.389327 (E_RNA) where: Base-Base interactions energy: -663.875 where: short stacking energy: -253.206 Base-Backbone interact. energy: -2.074 local terms energy: -291.439505 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -949.887565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.887565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.887565 (E_RNA) where: Base-Base interactions energy: -648.111 where: short stacking energy: -256.952 Base-Backbone interact. energy: -1.302 local terms energy: -300.474411 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -861.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.475157 (E_RNA) where: Base-Base interactions energy: -588.132 where: short stacking energy: -244.403 Base-Backbone interact. energy: -1.681 local terms energy: -271.662853 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -69.165 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -860.416722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.416722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.416722 (E_RNA) where: Base-Base interactions energy: -556.059 where: short stacking energy: -266.920 Base-Backbone interact. energy: -0.233 local terms energy: -304.124783 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -48.187 tors. eta vs tors. theta energy: -84.924 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -775.717054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.717054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.717054 (E_RNA) where: Base-Base interactions energy: -497.448 where: short stacking energy: -246.805 Base-Backbone interact. energy: 0.338 local terms energy: -278.607438 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -70.272 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -628.301920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.301920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.301920 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.092 local terms energy: -216.926771 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -518.009675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009675 (E_RNA) where: Base-Base interactions energy: -307.769 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.510 local terms energy: -209.730921 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -490.801122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.801122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801122 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -138.333 Base-Backbone interact. energy: -2.234 local terms energy: -183.896308 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -336.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.810677 (E_RNA) where: Base-Base interactions energy: -208.235 where: short stacking energy: -92.025 Base-Backbone interact. energy: 3.820 local terms energy: -132.395618 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -236.336778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.336778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.336778 (E_RNA) where: Base-Base interactions energy: -86.407 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.714 local terms energy: -149.215781 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: 7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -981.548198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.548198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.548198 (E_RNA) where: Base-Base interactions energy: -684.063 where: short stacking energy: -274.902 Base-Backbone interact. energy: 9.157 local terms energy: -306.642234 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -949.635507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.635507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.635507 (E_RNA) where: Base-Base interactions energy: -668.552 where: short stacking energy: -260.395 Base-Backbone interact. energy: 0.086 local terms energy: -281.168785 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -889.137628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.137628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.137628 (E_RNA) where: Base-Base interactions energy: -596.789 where: short stacking energy: -273.375 Base-Backbone interact. energy: -0.552 local terms energy: -291.795967 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -833.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.841022 (E_RNA) where: Base-Base interactions energy: -573.923 where: short stacking energy: -239.005 Base-Backbone interact. energy: -3.258 local terms energy: -256.659496 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -776.469573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.469573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.469573 (E_RNA) where: Base-Base interactions energy: -508.660 where: short stacking energy: -253.646 Base-Backbone interact. energy: -0.576 local terms energy: -267.233657 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -75.479 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -659.785483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.785483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.785483 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -193.169 Base-Backbone interact. energy: -0.687 local terms energy: -239.201376 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -47.831 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -537.367639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367639 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -156.876 Base-Backbone interact. energy: -1.260 local terms energy: -216.293276 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -453.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.037482 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -130.360 Base-Backbone interact. energy: -1.063 local terms energy: -191.550932 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -336.578374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.578374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578374 (E_RNA) where: Base-Base interactions energy: -158.624 where: short stacking energy: -104.529 Base-Backbone interact. energy: 0.899 local terms energy: -178.852768 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -229.492687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.492687 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -67.753 Base-Backbone interact. energy: 0.630 local terms energy: -159.986168 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -994.864500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.864500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.864500 (E_RNA) where: Base-Base interactions energy: -697.507 where: short stacking energy: -271.726 Base-Backbone interact. energy: 5.744 local terms energy: -303.101587 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -81.457 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -945.024815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.024815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.024815 (E_RNA) where: Base-Base interactions energy: -647.786 where: short stacking energy: -261.499 Base-Backbone interact. energy: -0.415 local terms energy: -296.824644 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -67.859 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -882.428586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428586 (E_RNA) where: Base-Base interactions energy: -579.513 where: short stacking energy: -265.118 Base-Backbone interact. energy: -0.689 local terms energy: -302.226228 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -828.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.939297 (E_RNA) where: Base-Base interactions energy: -575.553 where: short stacking energy: -252.816 Base-Backbone interact. energy: 2.994 local terms energy: -256.380666 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -807.234115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.234115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.234115 (E_RNA) where: Base-Base interactions energy: -527.313 where: short stacking energy: -250.867 Base-Backbone interact. energy: 0.105 local terms energy: -280.026645 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -77.847 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -685.402148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.402148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.402148 (E_RNA) where: Base-Base interactions energy: -447.440 where: short stacking energy: -194.376 Base-Backbone interact. energy: 0.365 local terms energy: -238.327122 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -543.802947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802947 (E_RNA) where: Base-Base interactions energy: -334.859 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.925 local terms energy: -208.018830 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -31.536 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -480.636480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.636480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.636480 (E_RNA) where: Base-Base interactions energy: -268.309 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.357 local terms energy: -211.970552 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -330.208891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208891 (E_RNA) where: Base-Base interactions energy: -144.608 where: short stacking energy: -85.437 Base-Backbone interact. energy: 0.285 local terms energy: -185.885989 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -231.423658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.423658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.423658 (E_RNA) where: Base-Base interactions energy: -82.726 where: short stacking energy: -73.166 Base-Backbone interact. energy: 1.385 local terms energy: -150.081694 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: 6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -954.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.641079 (E_RNA) where: Base-Base interactions energy: -638.558 where: short stacking energy: -265.150 Base-Backbone interact. energy: -1.116 local terms energy: -314.967694 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -968.148800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.148800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.148800 (E_RNA) where: Base-Base interactions energy: -685.947 where: short stacking energy: -271.972 Base-Backbone interact. energy: 6.526 local terms energy: -288.727212 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -869.934104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.934104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.934104 (E_RNA) where: Base-Base interactions energy: -574.503 where: short stacking energy: -263.308 Base-Backbone interact. energy: -0.590 local terms energy: -294.840986 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -817.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.040361 (E_RNA) where: Base-Base interactions energy: -549.420 where: short stacking energy: -233.152 Base-Backbone interact. energy: 0.553 local terms energy: -268.173645 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -749.361311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.361311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.361311 (E_RNA) where: Base-Base interactions energy: -486.799 where: short stacking energy: -222.779 Base-Backbone interact. energy: -1.561 local terms energy: -261.001894 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -673.358462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.358462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.358462 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -182.642 Base-Backbone interact. energy: -1.103 local terms energy: -240.044019 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -528.591270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.591270 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -161.805 Base-Backbone interact. energy: -1.317 local terms energy: -213.968111 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -38.064 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.764644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.764644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764644 (E_RNA) where: Base-Base interactions energy: -283.283 where: short stacking energy: -144.564 Base-Backbone interact. energy: -3.000 local terms energy: -207.482211 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -305.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111331 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -96.043 Base-Backbone interact. energy: 5.389 local terms energy: -170.741420 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -234.794341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.794341 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -84.818 Base-Backbone interact. energy: 2.795 local terms energy: -139.791385 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -0.596 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -963.841747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.841747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.841747 (E_RNA) where: Base-Base interactions energy: -660.431 where: short stacking energy: -274.515 Base-Backbone interact. energy: 0.410 local terms energy: -303.819938 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -76.900 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -958.205830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.205830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.205830 (E_RNA) where: Base-Base interactions energy: -672.528 where: short stacking energy: -270.507 Base-Backbone interact. energy: 7.077 local terms energy: -292.754383 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -889.586546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.586546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.586546 (E_RNA) where: Base-Base interactions energy: -589.406 where: short stacking energy: -255.601 Base-Backbone interact. energy: -0.398 local terms energy: -299.783256 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -834.421346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.421346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.421346 (E_RNA) where: Base-Base interactions energy: -560.130 where: short stacking energy: -247.118 Base-Backbone interact. energy: -0.586 local terms energy: -273.706107 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -775.824034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.824034 (E_RNA) where: Base-Base interactions energy: -511.115 where: short stacking energy: -222.138 Base-Backbone interact. energy: -0.986 local terms energy: -263.722701 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -659.245722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.245722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.245722 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -189.495 Base-Backbone interact. energy: 0.923 local terms energy: -229.462362 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.260905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260905 (E_RNA) where: Base-Base interactions energy: -302.436 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.548 local terms energy: -220.276698 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -24.035 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.931065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.931065 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.234 local terms energy: -193.943627 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -28.176 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -306.740078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.740078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740078 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.813 local terms energy: -167.337760 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -250.750487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750487 (E_RNA) where: Base-Base interactions energy: -79.746 where: short stacking energy: -67.513 Base-Backbone interact. energy: 2.686 local terms energy: -173.691043 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -7.395 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -969.323240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.323240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.323240 (E_RNA) where: Base-Base interactions energy: -677.386 where: short stacking energy: -266.876 Base-Backbone interact. energy: 6.556 local terms energy: -298.493483 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -71.780 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -932.526003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.526003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.526003 (E_RNA) where: Base-Base interactions energy: -639.198 where: short stacking energy: -268.144 Base-Backbone interact. energy: -0.680 local terms energy: -292.647559 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -73.491 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -813.621679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.621679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.621679 (E_RNA) where: Base-Base interactions energy: -552.025 where: short stacking energy: -237.063 Base-Backbone interact. energy: 1.132 local terms energy: -262.729372 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -869.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.026828 (E_RNA) where: Base-Base interactions energy: -583.807 where: short stacking energy: -266.057 Base-Backbone interact. energy: -1.482 local terms energy: -283.737553 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -81.667 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -734.021804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.021804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.021804 (E_RNA) where: Base-Base interactions energy: -480.332 where: short stacking energy: -210.709 Base-Backbone interact. energy: -0.447 local terms energy: -253.243302 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -58.941 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -596.605866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605866 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.937 local terms energy: -225.570018 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -32.512 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.411962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411962 (E_RNA) where: Base-Base interactions energy: -302.315 where: short stacking energy: -154.561 Base-Backbone interact. energy: -1.236 local terms energy: -213.860979 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -496.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.310646 (E_RNA) where: Base-Base interactions energy: -281.199 where: short stacking energy: -142.325 Base-Backbone interact. energy: 0.409 local terms energy: -215.520082 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -259.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325302 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.704 local terms energy: -171.880156 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -234.944175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.944175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.944175 (E_RNA) where: Base-Base interactions energy: -83.735 where: short stacking energy: -63.486 Base-Backbone interact. energy: 2.298 local terms energy: -153.507838 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: 5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -963.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.088050 (E_RNA) where: Base-Base interactions energy: -677.109 where: short stacking energy: -267.575 Base-Backbone interact. energy: 5.788 local terms energy: -291.767694 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -917.440117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.440117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.440117 (E_RNA) where: Base-Base interactions energy: -630.134 where: short stacking energy: -257.985 Base-Backbone interact. energy: -1.434 local terms energy: -285.872549 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -836.241625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.241625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.241625 (E_RNA) where: Base-Base interactions energy: -581.688 where: short stacking energy: -243.838 Base-Backbone interact. energy: -2.251 local terms energy: -252.302662 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -853.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.723646 (E_RNA) where: Base-Base interactions energy: -563.215 where: short stacking energy: -242.248 Base-Backbone interact. energy: -0.531 local terms energy: -289.977218 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -74.688 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -738.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.580681 (E_RNA) where: Base-Base interactions energy: -490.546 where: short stacking energy: -221.451 Base-Backbone interact. energy: 1.769 local terms energy: -249.804094 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -620.836285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.836285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.836285 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.849 local terms energy: -244.375022 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -52.818 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -519.777452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777452 (E_RNA) where: Base-Base interactions energy: -303.637 where: short stacking energy: -144.329 Base-Backbone interact. energy: 0.226 local terms energy: -216.366650 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -518.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811795 (E_RNA) where: Base-Base interactions energy: -310.853 where: short stacking energy: -141.806 Base-Backbone interact. energy: -3.273 local terms energy: -204.686550 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -260.014263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.014263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.014263 (E_RNA) where: Base-Base interactions energy: -123.630 where: short stacking energy: -84.607 Base-Backbone interact. energy: 2.920 local terms energy: -139.304793 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: 10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -301.834740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.834740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.834740 (E_RNA) where: Base-Base interactions energy: -149.386 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.846 local terms energy: -151.602955 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: 10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -975.239219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.239219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.239219 (E_RNA) where: Base-Base interactions energy: -682.412 where: short stacking energy: -281.427 Base-Backbone interact. energy: -0.728 local terms energy: -292.099411 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -937.874462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.874462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.874462 (E_RNA) where: Base-Base interactions energy: -658.202 where: short stacking energy: -275.796 Base-Backbone interact. energy: -2.200 local terms energy: -277.472351 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -72.189 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: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -883.043222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.043222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.043222 (E_RNA) where: Base-Base interactions energy: -599.085 where: short stacking energy: -269.374 Base-Backbone interact. energy: 0.310 local terms energy: -284.268464 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -82.257 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -839.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.658283 (E_RNA) where: Base-Base interactions energy: -572.634 where: short stacking energy: -244.250 Base-Backbone interact. energy: 1.382 local terms energy: -268.406432 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -61.779 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -763.659619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.659619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.659619 (E_RNA) where: Base-Base interactions energy: -503.697 where: short stacking energy: -222.623 Base-Backbone interact. energy: -0.887 local terms energy: -259.076127 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -57.446 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -632.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012204 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -179.164 Base-Backbone interact. energy: 0.406 local terms energy: -238.743178 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -548.040302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040302 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -156.534 Base-Backbone interact. energy: -1.772 local terms energy: -204.798588 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -487.206748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.206748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206748 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -122.526 Base-Backbone interact. energy: 2.805 local terms energy: -199.739150 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -329.081342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081342 (E_RNA) where: Base-Base interactions energy: -167.025 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.277 local terms energy: -161.779949 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -273.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.215570 (E_RNA) where: Base-Base interactions energy: -101.718 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.389 local terms energy: -171.107986 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -982.932288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.932288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.932288 (E_RNA) where: Base-Base interactions energy: -690.875 where: short stacking energy: -292.077 Base-Backbone interact. energy: 5.088 local terms energy: -297.144871 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -930.646726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.646726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.646726 (E_RNA) where: Base-Base interactions energy: -644.486 where: short stacking energy: -274.217 Base-Backbone interact. energy: -1.509 local terms energy: -284.651474 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -849.104594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.104594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.104594 (E_RNA) where: Base-Base interactions energy: -567.284 where: short stacking energy: -237.613 Base-Backbone interact. energy: -0.751 local terms energy: -281.069398 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -800.759540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.759540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.759540 (E_RNA) where: Base-Base interactions energy: -549.830 where: short stacking energy: -253.271 Base-Backbone interact. energy: 0.736 local terms energy: -251.666090 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -744.271936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.271936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.271936 (E_RNA) where: Base-Base interactions energy: -473.235 where: short stacking energy: -216.436 Base-Backbone interact. energy: -1.262 local terms energy: -269.775553 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -612.948917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.948917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948917 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -170.812 Base-Backbone interact. energy: -2.702 local terms energy: -216.287588 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -529.638013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638013 (E_RNA) where: Base-Base interactions energy: -300.895 where: short stacking energy: -146.384 Base-Backbone interact. energy: 1.339 local terms energy: -230.082249 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -469.045531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.045531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.045531 (E_RNA) where: Base-Base interactions energy: -287.836 where: short stacking energy: -119.584 Base-Backbone interact. energy: 0.133 local terms energy: -181.343018 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -370.477146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.477146 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -93.992 Base-Backbone interact. energy: -1.101 local terms energy: -187.670111 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -242.144655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.144655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.144655 (E_RNA) where: Base-Base interactions energy: -95.840 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.348 local terms energy: -146.652722 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: 7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -971.596188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.596188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.596188 (E_RNA) where: Base-Base interactions energy: -683.926 where: short stacking energy: -292.920 Base-Backbone interact. energy: -0.445 local terms energy: -287.225570 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -79.279 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -928.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.072975 (E_RNA) where: Base-Base interactions energy: -638.843 where: short stacking energy: -263.965 Base-Backbone interact. energy: 0.997 local terms energy: -290.226425 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -858.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.014298 (E_RNA) where: Base-Base interactions energy: -567.581 where: short stacking energy: -256.653 Base-Backbone interact. energy: -0.381 local terms energy: -290.051885 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -787.877786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.877786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.877786 (E_RNA) where: Base-Base interactions energy: -528.454 where: short stacking energy: -239.831 Base-Backbone interact. energy: -2.531 local terms energy: -256.892768 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -748.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.334875 (E_RNA) where: Base-Base interactions energy: -473.116 where: short stacking energy: -228.360 Base-Backbone interact. energy: -1.599 local terms energy: -273.619756 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -628.212754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.212754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.212754 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -179.073 Base-Backbone interact. energy: -1.554 local terms energy: -237.860368 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.865274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865274 (E_RNA) where: Base-Base interactions energy: -307.398 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.562 local terms energy: -217.905070 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -26.030 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -464.950382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.950382 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.309 local terms energy: -192.375048 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -372.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.908885 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -117.903 Base-Backbone interact. energy: 1.864 local terms energy: -173.563133 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -237.507282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.507282 (E_RNA) where: Base-Base interactions energy: -94.813 where: short stacking energy: -74.103 Base-Backbone interact. energy: -2.184 local terms energy: -140.510413 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: 6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -972.687620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.687620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.687620 (E_RNA) where: Base-Base interactions energy: -673.689 where: short stacking energy: -273.788 Base-Backbone interact. energy: 2.660 local terms energy: -301.659315 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -77.162 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -943.289078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.289078 (E_RNA) where: Base-Base interactions energy: -647.583 where: short stacking energy: -268.415 Base-Backbone interact. energy: -2.284 local terms energy: -293.422637 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -870.679140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.679140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.679140 (E_RNA) where: Base-Base interactions energy: -580.573 where: short stacking energy: -249.464 Base-Backbone interact. energy: -0.275 local terms energy: -289.830485 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -822.392264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.392264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.392264 (E_RNA) where: Base-Base interactions energy: -558.976 where: short stacking energy: -245.572 Base-Backbone interact. energy: -1.146 local terms energy: -262.269722 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -754.517722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.517722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.517722 (E_RNA) where: Base-Base interactions energy: -497.426 where: short stacking energy: -240.246 Base-Backbone interact. energy: -0.345 local terms energy: -256.746928 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -637.108155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.108155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108155 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -174.983 Base-Backbone interact. energy: -1.045 local terms energy: -226.670136 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -498.781456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781456 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -146.729 Base-Backbone interact. energy: 1.277 local terms energy: -207.259423 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -483.074175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.074175 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -152.044 Base-Backbone interact. energy: -1.114 local terms energy: -181.871648 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -380.944110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.944110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.944110 (E_RNA) where: Base-Base interactions energy: -185.700 where: short stacking energy: -109.173 Base-Backbone interact. energy: -1.565 local terms energy: -193.679056 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -269.933075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933075 (E_RNA) where: Base-Base interactions energy: -111.859 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.985 local terms energy: -157.088685 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: 4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -983.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.911645 (E_RNA) where: Base-Base interactions energy: -693.010 where: short stacking energy: -281.145 Base-Backbone interact. energy: 0.724 local terms energy: -291.625198 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -906.505191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.505191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.505191 (E_RNA) where: Base-Base interactions energy: -619.266 where: short stacking energy: -234.842 Base-Backbone interact. energy: -2.491 local terms energy: -284.748948 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -69.024 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -826.583717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.583717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.583717 (E_RNA) where: Base-Base interactions energy: -554.900 where: short stacking energy: -243.187 Base-Backbone interact. energy: -1.827 local terms energy: -269.856716 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -62.814 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: 96 Temperature: 1.050000 Total energy: -821.332941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.332941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.332941 (E_RNA) where: Base-Base interactions energy: -556.318 where: short stacking energy: -226.434 Base-Backbone interact. energy: 0.422 local terms energy: -265.436517 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -67.703 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -733.896166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.896166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.896166 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -212.385 Base-Backbone interact. energy: -1.718 local terms energy: -248.770288 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -61.912 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -633.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.117239 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -176.078 Base-Backbone interact. energy: -1.275 local terms energy: -226.275935 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -587.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670117 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -153.480 Base-Backbone interact. energy: 0.663 local terms energy: -214.875513 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -433.659538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.659538 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -126.374 Base-Backbone interact. energy: 1.030 local terms energy: -197.139850 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -331.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.700229 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.450 local terms energy: -156.049526 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -252.415330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.415330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.415330 (E_RNA) where: Base-Base interactions energy: -120.451 where: short stacking energy: -87.917 Base-Backbone interact. energy: 10.227 local terms energy: -142.191900 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: 8.186 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -984.888888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.888888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.888888 (E_RNA) where: Base-Base interactions energy: -680.777 where: short stacking energy: -284.822 Base-Backbone interact. energy: -0.074 local terms energy: -304.037501 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -81.284 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -940.741852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.741852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.741852 (E_RNA) where: Base-Base interactions energy: -648.007 where: short stacking energy: -258.668 Base-Backbone interact. energy: -1.786 local terms energy: -290.949021 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -828.553252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.553252 (E_RNA) where: Base-Base interactions energy: -552.214 where: short stacking energy: -247.885 Base-Backbone interact. energy: -1.936 local terms energy: -274.403906 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -827.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.884280 (E_RNA) where: Base-Base interactions energy: -546.126 where: short stacking energy: -243.150 Base-Backbone interact. energy: -1.438 local terms energy: -280.320316 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -768.214541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.214541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.214541 (E_RNA) where: Base-Base interactions energy: -505.937 where: short stacking energy: -227.527 Base-Backbone interact. energy: -0.198 local terms energy: -262.080207 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -686.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.691391 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.820 local terms energy: -231.230508 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -598.180129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180129 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -149.116 Base-Backbone interact. energy: 2.364 local terms energy: -214.206371 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -27.289 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -461.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694726 (E_RNA) where: Base-Base interactions energy: -271.896 where: short stacking energy: -127.756 Base-Backbone interact. energy: 2.263 local terms energy: -192.061680 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -330.052663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.052663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052663 (E_RNA) where: Base-Base interactions energy: -154.034 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.808 local terms energy: -175.211413 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: 1.786 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -234.781803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.781803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.781803 (E_RNA) where: Base-Base interactions energy: -92.471 where: short stacking energy: -77.391 Base-Backbone interact. energy: 0.126 local terms energy: -142.436503 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -965.806305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.806305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.806305 (E_RNA) where: Base-Base interactions energy: -674.334 where: short stacking energy: -264.693 Base-Backbone interact. energy: 0.314 local terms energy: -291.786472 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -937.019481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.019481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.019481 (E_RNA) where: Base-Base interactions energy: -661.389 where: short stacking energy: -277.813 Base-Backbone interact. energy: -0.905 local terms energy: -274.725476 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -74.705 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -865.530793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.530793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.530793 (E_RNA) where: Base-Base interactions energy: -580.349 where: short stacking energy: -269.099 Base-Backbone interact. energy: -1.858 local terms energy: -283.323546 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -82.320 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -859.523452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.523452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.523452 (E_RNA) where: Base-Base interactions energy: -593.314 where: short stacking energy: -242.687 Base-Backbone interact. energy: -1.393 local terms energy: -264.816457 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -774.491873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.491873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.491873 (E_RNA) where: Base-Base interactions energy: -516.873 where: short stacking energy: -228.607 Base-Backbone interact. energy: -0.560 local terms energy: -257.059626 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -673.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.602490 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -190.591 Base-Backbone interact. energy: -1.056 local terms energy: -240.981792 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -603.735534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735534 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -181.380 Base-Backbone interact. energy: 0.560 local terms energy: -217.980152 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -39.708 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -490.937398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.937398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937398 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.809 local terms energy: -210.204819 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -318.551336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551336 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.672 local terms energy: -181.803174 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -7.832 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -247.076561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.076561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.076561 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -76.992 Base-Backbone interact. energy: 0.973 local terms energy: -143.621529 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -982.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.976440 (E_RNA) where: Base-Base interactions energy: -681.766 where: short stacking energy: -289.390 Base-Backbone interact. energy: -0.146 local terms energy: -301.064629 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -906.326273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.326273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.326273 (E_RNA) where: Base-Base interactions energy: -631.271 where: short stacking energy: -263.180 Base-Backbone interact. energy: -0.773 local terms energy: -274.282882 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -874.685268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.685268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.685268 (E_RNA) where: Base-Base interactions energy: -574.967 where: short stacking energy: -242.011 Base-Backbone interact. energy: -0.228 local terms energy: -299.490438 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -77.445 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -809.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.846120 (E_RNA) where: Base-Base interactions energy: -536.009 where: short stacking energy: -250.664 Base-Backbone interact. energy: -0.015 local terms energy: -273.822081 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -817.152022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.152022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.152022 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -233.112 Base-Backbone interact. energy: -2.477 local terms energy: -256.245316 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -59.201 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -671.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.480310 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -185.753 Base-Backbone interact. energy: -1.458 local terms energy: -219.908630 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -628.161805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.161805 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.292 local terms energy: -219.016529 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -478.246625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.246625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.246625 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -121.834 Base-Backbone interact. energy: 0.178 local terms energy: -208.857447 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -348.997315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.997315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.997315 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -99.293 Base-Backbone interact. energy: 5.852 local terms energy: -190.989186 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -11.325 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -256.635169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.635169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635169 (E_RNA) where: Base-Base interactions energy: -109.373 where: short stacking energy: -77.413 Base-Backbone interact. energy: 5.979 local terms energy: -153.240725 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: 5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -981.728133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.728133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.728133 (E_RNA) where: Base-Base interactions energy: -677.118 where: short stacking energy: -276.162 Base-Backbone interact. energy: -0.850 local terms energy: -303.760248 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -942.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.647399 (E_RNA) where: Base-Base interactions energy: -648.270 where: short stacking energy: -277.371 Base-Backbone interact. energy: -1.757 local terms energy: -292.620169 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -78.211 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -856.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.172967 (E_RNA) where: Base-Base interactions energy: -574.223 where: short stacking energy: -241.957 Base-Backbone interact. energy: -0.503 local terms energy: -281.446471 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -69.034 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -791.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.251345 (E_RNA) where: Base-Base interactions energy: -498.979 where: short stacking energy: -238.507 Base-Backbone interact. energy: 0.743 local terms energy: -293.015702 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -69.328 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -810.425296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.425296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.425296 (E_RNA) where: Base-Base interactions energy: -532.770 where: short stacking energy: -248.756 Base-Backbone interact. energy: -1.909 local terms energy: -275.745798 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -73.034 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -686.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.778130 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -193.705 Base-Backbone interact. energy: 2.845 local terms energy: -253.698757 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -47.246 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -716.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.139476 (E_RNA) where: Base-Base interactions energy: -477.709 where: short stacking energy: -194.172 Base-Backbone interact. energy: -2.406 local terms energy: -236.024518 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -468.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.504331 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -146.235 Base-Backbone interact. energy: 0.307 local terms energy: -188.966809 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -344.347717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.347717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.347717 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.763 local terms energy: -156.453923 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -234.654346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.654346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.654346 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -72.801 Base-Backbone interact. energy: 4.463 local terms energy: -151.350184 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: 5.830 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -979.527549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.527549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.527549 (E_RNA) where: Base-Base interactions energy: -680.877 where: short stacking energy: -274.983 Base-Backbone interact. energy: -0.727 local terms energy: -297.922890 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -947.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.019864 (E_RNA) where: Base-Base interactions energy: -649.544 where: short stacking energy: -266.514 Base-Backbone interact. energy: -1.583 local terms energy: -295.892731 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -850.562836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.562836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.562836 (E_RNA) where: Base-Base interactions energy: -579.356 where: short stacking energy: -254.039 Base-Backbone interact. energy: 0.294 local terms energy: -271.501022 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -72.895 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -821.815471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.815471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.815471 (E_RNA) where: Base-Base interactions energy: -558.222 where: short stacking energy: -247.347 Base-Backbone interact. energy: 1.281 local terms energy: -264.874871 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -770.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.433255 (E_RNA) where: Base-Base interactions energy: -501.713 where: short stacking energy: -224.051 Base-Backbone interact. energy: -1.170 local terms energy: -267.549480 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -611.571874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.571874 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.422 local terms energy: -240.978202 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -688.850650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850650 (E_RNA) where: Base-Base interactions energy: -471.240 where: short stacking energy: -198.124 Base-Backbone interact. energy: 1.246 local terms energy: -218.856640 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.952 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -466.297396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297396 (E_RNA) where: Base-Base interactions energy: -271.592 where: short stacking energy: -115.470 Base-Backbone interact. energy: -1.063 local terms energy: -193.642260 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -322.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134205 (E_RNA) where: Base-Base interactions energy: -137.795 where: short stacking energy: -92.198 Base-Backbone interact. energy: -1.602 local terms energy: -182.737644 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -22.201 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -268.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.302482 (E_RNA) where: Base-Base interactions energy: -99.975 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.046 local terms energy: -168.280860 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -4.563 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -972.588266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.588266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.588266 (E_RNA) where: Base-Base interactions energy: -678.737 where: short stacking energy: -281.439 Base-Backbone interact. energy: 0.118 local terms energy: -293.968886 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -76.114 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -932.703119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.703119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.703119 (E_RNA) where: Base-Base interactions energy: -633.683 where: short stacking energy: -251.027 Base-Backbone interact. energy: -3.423 local terms energy: -295.597478 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -861.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.074231 (E_RNA) where: Base-Base interactions energy: -565.342 where: short stacking energy: -255.639 Base-Backbone interact. energy: 1.243 local terms energy: -296.975568 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -809.397868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.397868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.397868 (E_RNA) where: Base-Base interactions energy: -531.963 where: short stacking energy: -245.478 Base-Backbone interact. energy: -2.435 local terms energy: -275.000170 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -773.593727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.593727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.593727 (E_RNA) where: Base-Base interactions energy: -507.244 where: short stacking energy: -231.119 Base-Backbone interact. energy: 0.237 local terms energy: -266.586842 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -594.088084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088084 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -168.304 Base-Backbone interact. energy: -2.868 local terms energy: -205.622049 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -676.801077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.801077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.801077 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -195.971 Base-Backbone interact. energy: -1.225 local terms energy: -232.765966 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -506.645942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.645942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645942 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.606 local terms energy: -217.149362 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -333.859415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.859415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.859415 (E_RNA) where: Base-Base interactions energy: -181.736 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.408 local terms energy: -151.714666 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -251.823387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.823387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.823387 (E_RNA) where: Base-Base interactions energy: -100.037 where: short stacking energy: -81.910 Base-Backbone interact. energy: -1.922 local terms energy: -149.863800 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -972.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.522865 (E_RNA) where: Base-Base interactions energy: -668.268 where: short stacking energy: -283.127 Base-Backbone interact. energy: 0.302 local terms energy: -304.556312 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -74.762 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -923.822627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.822627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.822627 (E_RNA) where: Base-Base interactions energy: -621.385 where: short stacking energy: -263.144 Base-Backbone interact. energy: -3.722 local terms energy: -298.715699 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -887.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.618043 (E_RNA) where: Base-Base interactions energy: -594.028 where: short stacking energy: -259.110 Base-Backbone interact. energy: -0.096 local terms energy: -293.494514 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -83.741 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -822.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.377653 (E_RNA) where: Base-Base interactions energy: -553.512 where: short stacking energy: -236.462 Base-Backbone interact. energy: -2.443 local terms energy: -266.422350 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -68.853 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -734.742071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.742071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.742071 (E_RNA) where: Base-Base interactions energy: -481.312 where: short stacking energy: -203.804 Base-Backbone interact. energy: -0.901 local terms energy: -252.528860 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -684.447508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.447508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.447508 (E_RNA) where: Base-Base interactions energy: -457.138 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.234 local terms energy: -227.075453 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -556.410511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410511 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -149.859 Base-Backbone interact. energy: -2.220 local terms energy: -206.785911 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.966 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -475.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974286 (E_RNA) where: Base-Base interactions energy: -266.195 where: short stacking energy: -128.122 Base-Backbone interact. energy: 1.351 local terms energy: -211.130768 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -17.793 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -316.846672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.846672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.846672 (E_RNA) where: Base-Base interactions energy: -147.550 where: short stacking energy: -91.712 Base-Backbone interact. energy: 1.980 local terms energy: -171.276648 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -231.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.286059 (E_RNA) where: Base-Base interactions energy: -78.406 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.979 local terms energy: -151.901448 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -988.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.534769 (E_RNA) where: Base-Base interactions energy: -695.012 where: short stacking energy: -291.428 Base-Backbone interact. energy: 0.853 local terms energy: -294.375791 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -916.797290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.797290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.797290 (E_RNA) where: Base-Base interactions energy: -622.279 where: short stacking energy: -272.834 Base-Backbone interact. energy: -0.287 local terms energy: -294.231914 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -854.794101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.794101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.794101 (E_RNA) where: Base-Base interactions energy: -576.446 where: short stacking energy: -238.456 Base-Backbone interact. energy: 0.356 local terms energy: -278.703923 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -829.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.634739 (E_RNA) where: Base-Base interactions energy: -543.298 where: short stacking energy: -244.324 Base-Backbone interact. energy: -1.752 local terms energy: -284.585601 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -733.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.198032 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -220.692 Base-Backbone interact. energy: -0.587 local terms energy: -251.993451 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -64.876 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -654.275152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.275152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.275152 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -183.029 Base-Backbone interact. energy: -0.647 local terms energy: -232.463874 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -39.068 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: 104 Temperature: 1.200000 Total energy: -551.790129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790129 (E_RNA) where: Base-Base interactions energy: -343.582 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.299 local terms energy: -207.909328 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -36.381 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -466.855356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.855356 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.317 local terms energy: -195.702315 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -17.751 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -261.208570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.208570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.208570 (E_RNA) where: Base-Base interactions energy: -91.052 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.106 local terms energy: -170.050482 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -307.188215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.188215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.188215 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.789 local terms energy: -160.157220 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 3.817 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -949.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.752313 (E_RNA) where: Base-Base interactions energy: -657.974 where: short stacking energy: -263.475 Base-Backbone interact. energy: -0.227 local terms energy: -291.551567 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -920.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.515141 (E_RNA) where: Base-Base interactions energy: -627.918 where: short stacking energy: -239.811 Base-Backbone interact. energy: -1.513 local terms energy: -291.084054 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -72.548 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -869.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.362657 (E_RNA) where: Base-Base interactions energy: -591.046 where: short stacking energy: -246.621 Base-Backbone interact. energy: -0.326 local terms energy: -277.990148 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -806.940608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.940608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.940608 (E_RNA) where: Base-Base interactions energy: -533.590 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.763 local terms energy: -272.588482 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -62.883 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -711.688712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.688712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.688712 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -211.114 Base-Backbone interact. energy: 0.935 local terms energy: -251.744094 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -718.821368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.821368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.821368 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -186.488 Base-Backbone interact. energy: -0.917 local terms energy: -234.041319 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -603.519191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519191 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -166.175 Base-Backbone interact. energy: 1.190 local terms energy: -205.001919 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -476.643638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.643638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643638 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -130.746 Base-Backbone interact. energy: 5.357 local terms energy: -183.630325 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -270.021016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.021016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.021016 (E_RNA) where: Base-Base interactions energy: -105.281 where: short stacking energy: -96.163 Base-Backbone interact. energy: 1.559 local terms energy: -166.298419 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -29.386 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -315.089058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.089058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.089058 (E_RNA) where: Base-Base interactions energy: -147.577 where: short stacking energy: -82.490 Base-Backbone interact. energy: -1.756 local terms energy: -165.755237 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -30.976 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -962.033250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.033250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.033250 (E_RNA) where: Base-Base interactions energy: -660.982 where: short stacking energy: -262.399 Base-Backbone interact. energy: -0.297 local terms energy: -300.754402 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -74.422 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -953.130745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.130745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.130745 (E_RNA) where: Base-Base interactions energy: -664.765 where: short stacking energy: -271.328 Base-Backbone interact. energy: 1.017 local terms energy: -289.382741 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -77.718 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -898.104801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.104801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.104801 (E_RNA) where: Base-Base interactions energy: -598.842 where: short stacking energy: -266.642 Base-Backbone interact. energy: -0.182 local terms energy: -299.080543 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -836.213395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.213395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.213395 (E_RNA) where: Base-Base interactions energy: -552.181 where: short stacking energy: -252.588 Base-Backbone interact. energy: -0.884 local terms energy: -283.148755 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -67.993 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -712.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.233161 (E_RNA) where: Base-Base interactions energy: -452.444 where: short stacking energy: -212.596 Base-Backbone interact. energy: -2.185 local terms energy: -257.604321 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -714.807299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.807299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.807299 (E_RNA) where: Base-Base interactions energy: -456.123 where: short stacking energy: -211.868 Base-Backbone interact. energy: -0.315 local terms energy: -258.369816 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -593.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628070 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -173.410 Base-Backbone interact. energy: -1.865 local terms energy: -202.396815 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -466.712082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712082 (E_RNA) where: Base-Base interactions energy: -302.124 where: short stacking energy: -136.629 Base-Backbone interact. energy: 0.908 local terms energy: -165.495400 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -11.230 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -310.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.689424 (E_RNA) where: Base-Base interactions energy: -137.656 where: short stacking energy: -80.340 Base-Backbone interact. energy: 1.608 local terms energy: -174.641551 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -231.968931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.968931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.968931 (E_RNA) where: Base-Base interactions energy: -86.748 where: short stacking energy: -52.455 Base-Backbone interact. energy: 0.241 local terms energy: -145.462158 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -10.441 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -970.659863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.659863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.659863 (E_RNA) where: Base-Base interactions energy: -668.448 where: short stacking energy: -270.684 Base-Backbone interact. energy: 2.287 local terms energy: -304.498822 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -950.293899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.293899 (E_RNA) where: Base-Base interactions energy: -654.892 where: short stacking energy: -259.989 Base-Backbone interact. energy: -1.850 local terms energy: -293.551882 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -873.307983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.307983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.307983 (E_RNA) where: Base-Base interactions energy: -609.917 where: short stacking energy: -264.700 Base-Backbone interact. energy: -0.413 local terms energy: -262.978310 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -827.109076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.109076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.109076 (E_RNA) where: Base-Base interactions energy: -558.536 where: short stacking energy: -245.789 Base-Backbone interact. energy: -1.751 local terms energy: -266.821691 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -66.774 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -759.725927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.725927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.725927 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -230.665 Base-Backbone interact. energy: -1.757 local terms energy: -269.704582 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -64.469 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -731.140413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.140413 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -205.150 Base-Backbone interact. energy: 1.285 local terms energy: -217.410260 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -522.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.317550 (E_RNA) where: Base-Base interactions energy: -316.125 where: short stacking energy: -146.563 Base-Backbone interact. energy: -2.144 local terms energy: -204.049184 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -482.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436001 (E_RNA) where: Base-Base interactions energy: -282.121 where: short stacking energy: -123.387 Base-Backbone interact. energy: -1.046 local terms energy: -199.268915 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -328.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628083 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.497 local terms energy: -166.942755 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -4.553 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -319.265933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.265933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.265933 (E_RNA) where: Base-Base interactions energy: -165.431 where: short stacking energy: -86.724 Base-Backbone interact. energy: -1.914 local terms energy: -151.921361 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: 5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -968.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.630446 (E_RNA) where: Base-Base interactions energy: -668.507 where: short stacking energy: -266.182 Base-Backbone interact. energy: -2.719 local terms energy: -297.404255 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -78.471 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -938.095231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.095231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.095231 (E_RNA) where: Base-Base interactions energy: -661.412 where: short stacking energy: -264.329 Base-Backbone interact. energy: 0.679 local terms energy: -277.361900 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -70.249 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -883.340354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.340354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.340354 (E_RNA) where: Base-Base interactions energy: -601.095 where: short stacking energy: -255.463 Base-Backbone interact. energy: 0.059 local terms energy: -282.304194 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -73.757 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -822.963462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.963462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.963462 (E_RNA) where: Base-Base interactions energy: -548.827 where: short stacking energy: -249.628 Base-Backbone interact. energy: 2.614 local terms energy: -276.750530 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -728.503136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.503136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.503136 (E_RNA) where: Base-Base interactions energy: -478.468 where: short stacking energy: -200.122 Base-Backbone interact. energy: -0.695 local terms energy: -249.340354 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -708.487750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.487750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.487750 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -211.739 Base-Backbone interact. energy: -0.282 local terms energy: -268.666355 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -59.815 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -482.473310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473310 (E_RNA) where: Base-Base interactions energy: -285.848 where: short stacking energy: -133.837 Base-Backbone interact. energy: -1.015 local terms energy: -195.610312 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -549.815789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815789 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -159.409 Base-Backbone interact. energy: -1.468 local terms energy: -221.499928 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -327.664472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.664472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.664472 (E_RNA) where: Base-Base interactions energy: -160.631 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.797 local terms energy: -166.235830 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -256.176269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.176269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.176269 (E_RNA) where: Base-Base interactions energy: -131.960 where: short stacking energy: -86.288 Base-Backbone interact. energy: 4.801 local terms energy: -129.016439 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -944.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.568482 (E_RNA) where: Base-Base interactions energy: -641.410 where: short stacking energy: -259.947 Base-Backbone interact. energy: -2.452 local terms energy: -300.706839 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -889.828409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.828409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.828409 (E_RNA) where: Base-Base interactions energy: -591.735 where: short stacking energy: -264.361 Base-Backbone interact. energy: -2.491 local terms energy: -295.602499 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -932.212060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.212060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.212060 (E_RNA) where: Base-Base interactions energy: -656.731 where: short stacking energy: -243.175 Base-Backbone interact. energy: 4.859 local terms energy: -280.340080 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -804.235592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.235592 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -229.313 Base-Backbone interact. energy: 2.265 local terms energy: -265.668405 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -717.507312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.507312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.507312 (E_RNA) where: Base-Base interactions energy: -465.232 where: short stacking energy: -196.813 Base-Backbone interact. energy: -2.318 local terms energy: -249.956481 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -696.615341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.615341 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -193.053 Base-Backbone interact. energy: -0.259 local terms energy: -246.376071 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -57.268 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -511.074939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074939 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -136.579 Base-Backbone interact. energy: 0.191 local terms energy: -198.352455 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -19.014 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -520.306193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306193 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -147.138 Base-Backbone interact. energy: -1.313 local terms energy: -182.555119 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -28.653 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -378.272358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.272358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272358 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.668 local terms energy: -189.738897 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -248.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.482296 (E_RNA) where: Base-Base interactions energy: -99.340 where: short stacking energy: -90.287 Base-Backbone interact. energy: 0.519 local terms energy: -149.661845 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -965.895766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.895766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.895766 (E_RNA) where: Base-Base interactions energy: -655.956 where: short stacking energy: -258.954 Base-Backbone interact. energy: -1.046 local terms energy: -308.893330 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -916.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.912218 (E_RNA) where: Base-Base interactions energy: -624.400 where: short stacking energy: -257.314 Base-Backbone interact. energy: -0.639 local terms energy: -291.872778 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -944.856754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.856754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.856754 (E_RNA) where: Base-Base interactions energy: -666.430 where: short stacking energy: -276.555 Base-Backbone interact. energy: 1.804 local terms energy: -280.231087 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -818.640157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.640157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.640157 (E_RNA) where: Base-Base interactions energy: -555.065 where: short stacking energy: -243.499 Base-Backbone interact. energy: 0.791 local terms energy: -264.365649 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -740.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.773067 (E_RNA) where: Base-Base interactions energy: -491.722 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.544 local terms energy: -248.507052 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -685.302638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.302638 (E_RNA) where: Base-Base interactions energy: -454.193 where: short stacking energy: -196.744 Base-Backbone interact. energy: 3.533 local terms energy: -234.642256 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -57.218 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: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -559.224643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224643 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -158.852 Base-Backbone interact. energy: 1.663 local terms energy: -218.005944 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -32.916 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -465.787176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.787176 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -129.879 Base-Backbone interact. energy: 1.866 local terms energy: -193.018248 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -375.661413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.661413 (E_RNA) where: Base-Base interactions energy: -198.104 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.192 local terms energy: -176.365994 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -251.191166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191166 (E_RNA) where: Base-Base interactions energy: -78.479 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.668 local terms energy: -172.044555 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: 6.845 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -979.801320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.801320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.801320 (E_RNA) where: Base-Base interactions energy: -694.351 where: short stacking energy: -259.669 Base-Backbone interact. energy: -0.004 local terms energy: -285.446851 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -956.913996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.913996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.913996 (E_RNA) where: Base-Base interactions energy: -661.530 where: short stacking energy: -276.458 Base-Backbone interact. energy: 0.668 local terms energy: -296.051100 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -77.911 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -895.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.533491 (E_RNA) where: Base-Base interactions energy: -609.485 where: short stacking energy: -259.776 Base-Backbone interact. energy: -1.411 local terms energy: -284.637750 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -83.249 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -815.562543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.562543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.562543 (E_RNA) where: Base-Base interactions energy: -546.303 where: short stacking energy: -247.530 Base-Backbone interact. energy: -1.245 local terms energy: -268.014850 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -67.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -735.780282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.780282 (E_RNA) where: Base-Base interactions energy: -484.001 where: short stacking energy: -206.865 Base-Backbone interact. energy: -0.602 local terms energy: -251.177153 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -46.815 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -715.888279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.888279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.888279 (E_RNA) where: Base-Base interactions energy: -456.832 where: short stacking energy: -225.255 Base-Backbone interact. energy: 0.010 local terms energy: -259.066514 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -644.284564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.284564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.284564 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -180.926 Base-Backbone interact. energy: 0.939 local terms energy: -227.924085 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -495.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179732 (E_RNA) where: Base-Base interactions energy: -282.919 where: short stacking energy: -125.869 Base-Backbone interact. energy: -0.907 local terms energy: -211.353835 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -322.390045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.390045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.390045 (E_RNA) where: Base-Base interactions energy: -175.621 where: short stacking energy: -85.953 Base-Backbone interact. energy: -2.950 local terms energy: -143.818861 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: 6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -267.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.251273 (E_RNA) where: Base-Base interactions energy: -102.831 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.971 local terms energy: -163.449447 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -958.688358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.688358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.688358 (E_RNA) where: Base-Base interactions energy: -668.385 where: short stacking energy: -275.167 Base-Backbone interact. energy: 0.060 local terms energy: -290.362723 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -958.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.422862 (E_RNA) where: Base-Base interactions energy: -655.596 where: short stacking energy: -242.098 Base-Backbone interact. energy: -1.485 local terms energy: -301.341522 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -906.245654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.245654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.245654 (E_RNA) where: Base-Base interactions energy: -616.992 where: short stacking energy: -272.711 Base-Backbone interact. energy: -0.209 local terms energy: -289.044705 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -82.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -806.145551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.145551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.145551 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -225.087 Base-Backbone interact. energy: -2.156 local terms energy: -284.305089 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -69.663 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -740.938269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.938269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.938269 (E_RNA) where: Base-Base interactions energy: -478.092 where: short stacking energy: -220.644 Base-Backbone interact. energy: -0.936 local terms energy: -261.910058 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -58.458 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -721.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.651654 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -212.073 Base-Backbone interact. energy: -2.251 local terms energy: -233.539856 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -653.903486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.903486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.903486 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -181.391 Base-Backbone interact. energy: -1.397 local terms energy: -241.752057 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -47.190 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -484.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175325 (E_RNA) where: Base-Base interactions energy: -287.233 where: short stacking energy: -128.076 Base-Backbone interact. energy: 1.280 local terms energy: -198.221885 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -32.110 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -345.068515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.068515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.068515 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.931 local terms energy: -171.026296 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -3.909 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -289.707177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.707177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.707177 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.567 local terms energy: -161.837354 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -968.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.695145 (E_RNA) where: Base-Base interactions energy: -697.437 where: short stacking energy: -281.565 Base-Backbone interact. energy: -0.298 local terms energy: -270.960528 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -77.860 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -951.595575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.595575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.595575 (E_RNA) where: Base-Base interactions energy: -676.476 where: short stacking energy: -251.155 Base-Backbone interact. energy: -3.123 local terms energy: -271.997016 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -65.004 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -880.492296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.492296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.492296 (E_RNA) where: Base-Base interactions energy: -589.765 where: short stacking energy: -260.325 Base-Backbone interact. energy: -0.694 local terms energy: -290.033196 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -826.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.666189 (E_RNA) where: Base-Base interactions energy: -543.733 where: short stacking energy: -249.583 Base-Backbone interact. energy: -0.625 local terms energy: -282.308301 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -770.426340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.426340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.426340 (E_RNA) where: Base-Base interactions energy: -517.759 where: short stacking energy: -225.575 Base-Backbone interact. energy: 1.234 local terms energy: -253.901822 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -51.908 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -669.976983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.976983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.976983 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -179.116 Base-Backbone interact. energy: 1.031 local terms energy: -239.215882 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -658.712863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.712863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.712863 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.918 local terms energy: -250.007360 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -490.505877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.505877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505877 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -158.921 Base-Backbone interact. energy: 0.592 local terms energy: -189.899379 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -327.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.026497 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.744 local terms energy: -150.151094 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: 8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -242.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.553145 (E_RNA) where: Base-Base interactions energy: -93.703 where: short stacking energy: -86.419 Base-Backbone interact. energy: 2.124 local terms energy: -150.973918 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -19.855 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -966.660657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.660657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.660657 (E_RNA) where: Base-Base interactions energy: -679.030 where: short stacking energy: -262.316 Base-Backbone interact. energy: 0.706 local terms energy: -288.336693 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -928.469227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.469227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.469227 (E_RNA) where: Base-Base interactions energy: -644.306 where: short stacking energy: -254.003 Base-Backbone interact. energy: -1.025 local terms energy: -283.137785 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -904.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.052622 (E_RNA) where: Base-Base interactions energy: -610.300 where: short stacking energy: -263.238 Base-Backbone interact. energy: -0.744 local terms energy: -293.008217 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -800.417643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.417643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.417643 (E_RNA) where: Base-Base interactions energy: -538.862 where: short stacking energy: -239.187 Base-Backbone interact. energy: -1.512 local terms energy: -260.043103 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -761.184416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.184416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.184416 (E_RNA) where: Base-Base interactions energy: -503.589 where: short stacking energy: -206.472 Base-Backbone interact. energy: 0.314 local terms energy: -257.909754 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -675.152461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.152461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.152461 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -183.069 Base-Backbone interact. energy: -2.248 local terms energy: -238.781616 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -690.605305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.605305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.605305 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -196.185 Base-Backbone interact. energy: -0.459 local terms energy: -263.129917 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -478.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114158 (E_RNA) where: Base-Base interactions energy: -288.660 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.735 local terms energy: -188.718695 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -24.978 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -340.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.448590 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -104.050 Base-Backbone interact. energy: -1.832 local terms energy: -160.697447 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -33.262 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -243.243575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.243575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.243575 (E_RNA) where: Base-Base interactions energy: -100.277 where: short stacking energy: -86.662 Base-Backbone interact. energy: 0.510 local terms energy: -143.476645 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: 6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -974.262107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.262107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.262107 (E_RNA) where: Base-Base interactions energy: -673.249 where: short stacking energy: -270.710 Base-Backbone interact. energy: -2.204 local terms energy: -298.809579 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -76.836 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -927.921716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.921716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.921716 (E_RNA) where: Base-Base interactions energy: -650.963 where: short stacking energy: -256.999 Base-Backbone interact. energy: -0.728 local terms energy: -276.230321 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -875.364123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.364123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.364123 (E_RNA) where: Base-Base interactions energy: -565.381 where: short stacking energy: -256.044 Base-Backbone interact. energy: -0.042 local terms energy: -309.941688 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -815.183076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.183076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.183076 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -241.034 Base-Backbone interact. energy: -1.200 local terms energy: -289.723047 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -743.822393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.822393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.822393 (E_RNA) where: Base-Base interactions energy: -498.384 where: short stacking energy: -201.636 Base-Backbone interact. energy: 0.564 local terms energy: -246.002449 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -703.953483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.953483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.953483 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -188.238 Base-Backbone interact. energy: 1.183 local terms energy: -249.654265 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -52.416 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -690.426362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.426362 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -192.735 Base-Backbone interact. energy: 0.166 local terms energy: -253.763963 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -543.960686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960686 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.217 local terms energy: -186.667469 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -33.046 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -343.451233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.451233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.451233 (E_RNA) where: Base-Base interactions energy: -189.546 where: short stacking energy: -86.860 Base-Backbone interact. energy: 1.613 local terms energy: -155.518613 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -238.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.046966 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -75.000 Base-Backbone interact. energy: 1.905 local terms energy: -145.864957 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -980.557921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.557921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.557921 (E_RNA) where: Base-Base interactions energy: -684.369 where: short stacking energy: -257.754 Base-Backbone interact. energy: -3.556 local terms energy: -292.632901 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -74.230 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -933.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.894480 (E_RNA) where: Base-Base interactions energy: -631.236 where: short stacking energy: -255.513 Base-Backbone interact. energy: -0.900 local terms energy: -301.757882 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -883.175491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.175491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.175491 (E_RNA) where: Base-Base interactions energy: -584.815 where: short stacking energy: -251.888 Base-Backbone interact. energy: -2.416 local terms energy: -295.943643 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -81.853 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -831.375633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.375633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.375633 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -270.608 Base-Backbone interact. energy: -1.683 local terms energy: -255.893012 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -66.422 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -778.441029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.441029 (E_RNA) where: Base-Base interactions energy: -522.978 where: short stacking energy: -224.765 Base-Backbone interact. energy: -2.027 local terms energy: -253.436511 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -61.044 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -704.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.898018 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -198.668 Base-Backbone interact. energy: -0.478 local terms energy: -245.655278 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -594.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223920 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.590 local terms energy: -212.502397 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -640.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.122347 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.440 local terms energy: -227.487967 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -329.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535745 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.859 local terms energy: -167.196079 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -223.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.477727 (E_RNA) where: Base-Base interactions energy: -85.813 where: short stacking energy: -80.163 Base-Backbone interact. energy: 3.443 local terms energy: -141.107616 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: 17.995 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -965.734855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.734855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.734855 (E_RNA) where: Base-Base interactions energy: -667.854 where: short stacking energy: -261.628 Base-Backbone interact. energy: -0.948 local terms energy: -296.933258 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -915.107889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.107889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.107889 (E_RNA) where: Base-Base interactions energy: -611.562 where: short stacking energy: -262.112 Base-Backbone interact. energy: -1.591 local terms energy: -301.955106 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -80.323 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -919.778379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.778379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.778379 (E_RNA) where: Base-Base interactions energy: -657.655 where: short stacking energy: -254.283 Base-Backbone interact. energy: -1.128 local terms energy: -260.995912 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -804.223399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.223399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.223399 (E_RNA) where: Base-Base interactions energy: -532.141 where: short stacking energy: -237.276 Base-Backbone interact. energy: -0.677 local terms energy: -271.406258 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -752.552284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.552284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.552284 (E_RNA) where: Base-Base interactions energy: -503.832 where: short stacking energy: -212.649 Base-Backbone interact. energy: -0.867 local terms energy: -247.853470 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -714.318115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.318115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.318115 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -207.636 Base-Backbone interact. energy: -2.708 local terms energy: -232.488379 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -56.300 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -575.692520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692520 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -159.154 Base-Backbone interact. energy: -1.082 local terms energy: -202.304852 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -657.514746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.514746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.514746 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -186.326 Base-Backbone interact. energy: -0.274 local terms energy: -211.555402 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.580 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -357.891680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.891680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.891680 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.276 local terms energy: -190.418903 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -280.767303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.767303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.767303 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.046 local terms energy: -155.157829 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: 5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -955.131435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.131435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.131435 (E_RNA) where: Base-Base interactions energy: -646.725 where: short stacking energy: -279.567 Base-Backbone interact. energy: -0.987 local terms energy: -307.418851 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -75.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -899.403063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.403063 (E_RNA) where: Base-Base interactions energy: -618.138 where: short stacking energy: -267.468 Base-Backbone interact. energy: -1.475 local terms energy: -279.790168 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -80.816 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -916.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.984950 (E_RNA) where: Base-Base interactions energy: -637.487 where: short stacking energy: -251.323 Base-Backbone interact. energy: 1.786 local terms energy: -281.284389 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -827.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.204642 (E_RNA) where: Base-Base interactions energy: -539.574 where: short stacking energy: -245.311 Base-Backbone interact. energy: -1.859 local terms energy: -285.771532 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -722.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.589769 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -199.173 Base-Backbone interact. energy: -1.700 local terms energy: -237.116617 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -695.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.429573 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -200.970 Base-Backbone interact. energy: -0.475 local terms energy: -237.203855 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -646.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.962877 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.333 local terms energy: -241.324092 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.824 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -543.752612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.752612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.752612 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -143.723 Base-Backbone interact. energy: -1.182 local terms energy: -210.962410 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -326.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935892 (E_RNA) where: Base-Base interactions energy: -164.092 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.098 local terms energy: -162.746527 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: 7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -242.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185851 (E_RNA) where: Base-Base interactions energy: -75.706 where: short stacking energy: -62.587 Base-Backbone interact. energy: -1.018 local terms energy: -165.461878 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: 7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -949.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.811718 (E_RNA) where: Base-Base interactions energy: -649.868 where: short stacking energy: -262.801 Base-Backbone interact. energy: -0.604 local terms energy: -299.339758 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -946.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.407870 (E_RNA) where: Base-Base interactions energy: -659.314 where: short stacking energy: -248.346 Base-Backbone interact. energy: 0.085 local terms energy: -287.178799 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -874.072569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.072569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.072569 (E_RNA) where: Base-Base interactions energy: -594.035 where: short stacking energy: -268.169 Base-Backbone interact. energy: -1.598 local terms energy: -278.439120 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -78.141 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -846.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.573032 (E_RNA) where: Base-Base interactions energy: -561.254 where: short stacking energy: -238.585 Base-Backbone interact. energy: -1.500 local terms energy: -283.818773 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -699.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.449264 (E_RNA) where: Base-Base interactions energy: -463.158 where: short stacking energy: -210.922 Base-Backbone interact. energy: -1.983 local terms energy: -234.308539 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -44.034 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -695.493467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.493467 (E_RNA) where: Base-Base interactions energy: -465.022 where: short stacking energy: -198.807 Base-Backbone interact. energy: 0.238 local terms energy: -230.709464 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -601.697599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697599 (E_RNA) where: Base-Base interactions energy: -358.050 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.534 local terms energy: -243.113413 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -535.184792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184792 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -145.927 Base-Backbone interact. energy: -2.087 local terms energy: -179.221724 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -25.658 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -276.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.566462 (E_RNA) where: Base-Base interactions energy: -123.799 where: short stacking energy: -82.084 Base-Backbone interact. energy: -0.519 local terms energy: -152.248743 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -229.268680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.268680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.268680 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -57.874 Base-Backbone interact. energy: -1.112 local terms energy: -163.507353 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: 10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -979.401354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.401354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.401354 (E_RNA) where: Base-Base interactions energy: -690.344 where: short stacking energy: -271.558 Base-Backbone interact. energy: 0.039 local terms energy: -289.096383 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -83.240 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -966.130263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.130263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.130263 (E_RNA) where: Base-Base interactions energy: -673.383 where: short stacking energy: -268.648 Base-Backbone interact. energy: -0.916 local terms energy: -291.830513 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -884.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.934804 (E_RNA) where: Base-Base interactions energy: -587.758 where: short stacking energy: -255.613 Base-Backbone interact. energy: -3.336 local terms energy: -293.841068 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -835.956632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.956632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.956632 (E_RNA) where: Base-Base interactions energy: -551.124 where: short stacking energy: -238.191 Base-Backbone interact. energy: -0.548 local terms energy: -284.285035 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -708.424876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.424876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.424876 (E_RNA) where: Base-Base interactions energy: -473.104 where: short stacking energy: -216.800 Base-Backbone interact. energy: -0.255 local terms energy: -235.066312 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -680.271247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.271247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.271247 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -199.995 Base-Backbone interact. energy: -1.773 local terms energy: -212.588989 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.897579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.897579 (E_RNA) where: Base-Base interactions energy: -288.690 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.377 local terms energy: -222.830202 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -560.288695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288695 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -149.362 Base-Backbone interact. energy: 1.067 local terms energy: -216.052053 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -248.496654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.496654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.496654 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.583 local terms energy: -142.957548 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -291.819234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.819234 (E_RNA) where: Base-Base interactions energy: -129.167 where: short stacking energy: -99.931 Base-Backbone interact. energy: -1.708 local terms energy: -160.944041 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -970.196359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.196359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.196359 (E_RNA) where: Base-Base interactions energy: -663.846 where: short stacking energy: -274.709 Base-Backbone interact. energy: -3.318 local terms energy: -303.032333 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -938.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.710192 (E_RNA) where: Base-Base interactions energy: -662.881 where: short stacking energy: -249.937 Base-Backbone interact. energy: -1.871 local terms energy: -273.957964 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -65.105 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: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -902.483041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.483041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.483041 (E_RNA) where: Base-Base interactions energy: -601.309 where: short stacking energy: -261.946 Base-Backbone interact. energy: -2.268 local terms energy: -298.905364 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -84.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -835.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.879908 (E_RNA) where: Base-Base interactions energy: -566.905 where: short stacking energy: -229.032 Base-Backbone interact. energy: -0.743 local terms energy: -268.232515 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -62.487 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -711.392855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.392855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.392855 (E_RNA) where: Base-Base interactions energy: -459.123 where: short stacking energy: -206.430 Base-Backbone interact. energy: 0.736 local terms energy: -253.005630 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -663.273664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.273664 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -179.218 Base-Backbone interact. energy: 0.366 local terms energy: -237.189371 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -495.116897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116897 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.460 local terms energy: -203.677447 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -20.880 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -544.867941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867941 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -158.201 Base-Backbone interact. energy: -1.914 local terms energy: -202.729900 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -265.968800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.968800 (E_RNA) where: Base-Base interactions energy: -103.033 where: short stacking energy: -71.808 Base-Backbone interact. energy: 1.566 local terms energy: -164.501346 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -226.050553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.050553 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -61.333 Base-Backbone interact. energy: -1.920 local terms energy: -156.557404 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: 13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -964.545093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.545093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.545093 (E_RNA) where: Base-Base interactions energy: -656.905 where: short stacking energy: -265.401 Base-Backbone interact. energy: -1.941 local terms energy: -305.698936 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -952.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.477640 (E_RNA) where: Base-Base interactions energy: -690.372 where: short stacking energy: -270.607 Base-Backbone interact. energy: 2.429 local terms energy: -264.534252 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -896.193220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.193220 (E_RNA) where: Base-Base interactions energy: -620.242 where: short stacking energy: -271.108 Base-Backbone interact. energy: -0.093 local terms energy: -275.858282 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -78.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -837.108191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.108191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.108191 (E_RNA) where: Base-Base interactions energy: -570.547 where: short stacking energy: -240.966 Base-Backbone interact. energy: -1.311 local terms energy: -265.250721 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -720.336239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.336239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.336239 (E_RNA) where: Base-Base interactions energy: -467.660 where: short stacking energy: -204.598 Base-Backbone interact. energy: -1.694 local terms energy: -250.982394 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -709.164132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.164132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.164132 (E_RNA) where: Base-Base interactions energy: -462.606 where: short stacking energy: -207.942 Base-Backbone interact. energy: -2.229 local terms energy: -244.329562 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -45.751 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -502.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712595 (E_RNA) where: Base-Base interactions energy: -280.204 where: short stacking energy: -140.225 Base-Backbone interact. energy: -1.480 local terms energy: -221.028708 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -404.438810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.438810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.438810 (E_RNA) where: Base-Base interactions energy: -230.609 where: short stacking energy: -123.778 Base-Backbone interact. energy: 0.280 local terms energy: -174.109298 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -17.316 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -289.154054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154054 (E_RNA) where: Base-Base interactions energy: -106.025 where: short stacking energy: -78.422 Base-Backbone interact. energy: -1.698 local terms energy: -181.431210 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -240.997903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.997903 (E_RNA) where: Base-Base interactions energy: -76.027 where: short stacking energy: -65.265 Base-Backbone interact. energy: 0.281 local terms energy: -165.252028 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -966.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.995176 (E_RNA) where: Base-Base interactions energy: -658.567 where: short stacking energy: -271.386 Base-Backbone interact. energy: -1.555 local terms energy: -306.873665 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -85.169 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -936.864950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.864950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.864950 (E_RNA) where: Base-Base interactions energy: -668.939 where: short stacking energy: -262.527 Base-Backbone interact. energy: -0.591 local terms energy: -267.334782 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -909.924141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.924141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.924141 (E_RNA) where: Base-Base interactions energy: -608.043 where: short stacking energy: -273.883 Base-Backbone interact. energy: -1.473 local terms energy: -300.408200 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -87.118 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -852.571775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.571775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.571775 (E_RNA) where: Base-Base interactions energy: -590.382 where: short stacking energy: -245.553 Base-Backbone interact. energy: -2.679 local terms energy: -259.510365 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -58.243 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -755.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.188948 (E_RNA) where: Base-Base interactions energy: -515.819 where: short stacking energy: -220.916 Base-Backbone interact. energy: 1.368 local terms energy: -240.737961 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -680.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.339691 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.239 local terms energy: -233.732764 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -512.473334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473334 (E_RNA) where: Base-Base interactions energy: -325.441 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.715 local terms energy: -187.748043 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -10.097 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -446.068783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.068783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.068783 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -116.726 Base-Backbone interact. energy: 0.929 local terms energy: -170.877616 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -11.632 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -252.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.931110 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.288 local terms energy: -166.262163 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -268.372910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372910 (E_RNA) where: Base-Base interactions energy: -109.639 where: short stacking energy: -82.198 Base-Backbone interact. energy: -1.906 local terms energy: -156.827314 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -968.800606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.800606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.800606 (E_RNA) where: Base-Base interactions energy: -651.130 where: short stacking energy: -261.356 Base-Backbone interact. energy: -1.459 local terms energy: -316.211737 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -945.338221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.338221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.338221 (E_RNA) where: Base-Base interactions energy: -646.868 where: short stacking energy: -245.558 Base-Backbone interact. energy: -0.400 local terms energy: -298.070773 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -901.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.970461 (E_RNA) where: Base-Base interactions energy: -603.604 where: short stacking energy: -272.459 Base-Backbone interact. energy: -2.067 local terms energy: -296.299284 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -83.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -831.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.877247 (E_RNA) where: Base-Base interactions energy: -550.086 where: short stacking energy: -235.207 Base-Backbone interact. energy: -1.580 local terms energy: -280.210324 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -60.471 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -764.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.721308 (E_RNA) where: Base-Base interactions energy: -513.726 where: short stacking energy: -219.975 Base-Backbone interact. energy: -0.894 local terms energy: -250.100830 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -692.935097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.935097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.935097 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -188.118 Base-Backbone interact. energy: -0.533 local terms energy: -248.815917 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -594.333299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333299 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -157.815 Base-Backbone interact. energy: -1.623 local terms energy: -186.387124 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -452.896054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.896054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.896054 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -122.774 Base-Backbone interact. energy: -3.201 local terms energy: -169.493958 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -307.052754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.052754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.052754 (E_RNA) where: Base-Base interactions energy: -131.395 where: short stacking energy: -80.026 Base-Backbone interact. energy: -1.045 local terms energy: -174.613122 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -250.642087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642087 (E_RNA) where: Base-Base interactions energy: -103.733 where: short stacking energy: -87.723 Base-Backbone interact. energy: 0.869 local terms energy: -147.778543 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -961.260287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.260287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.260287 (E_RNA) where: Base-Base interactions energy: -666.683 where: short stacking energy: -263.490 Base-Backbone interact. energy: -1.999 local terms energy: -292.578052 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -943.552498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.552498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.552498 (E_RNA) where: Base-Base interactions energy: -655.470 where: short stacking energy: -258.395 Base-Backbone interact. energy: -0.799 local terms energy: -287.283781 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -69.452 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -908.529102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.529102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.529102 (E_RNA) where: Base-Base interactions energy: -617.487 where: short stacking energy: -283.393 Base-Backbone interact. energy: -2.787 local terms energy: -288.254454 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -83.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -809.733150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.733150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.733150 (E_RNA) where: Base-Base interactions energy: -540.893 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.798 local terms energy: -267.042160 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -797.635391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.635391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.635391 (E_RNA) where: Base-Base interactions energy: -541.399 where: short stacking energy: -239.514 Base-Backbone interact. energy: -1.097 local terms energy: -255.138908 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -690.933067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.933067 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.709 local terms energy: -246.205949 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -607.944953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944953 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.936 local terms energy: -218.463820 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -475.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.259921 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -126.616 Base-Backbone interact. energy: 0.147 local terms energy: -207.607473 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -250.198035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.198035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.198035 (E_RNA) where: Base-Base interactions energy: -96.373 where: short stacking energy: -92.124 Base-Backbone interact. energy: -0.111 local terms energy: -153.714358 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -249.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.384711 (E_RNA) where: Base-Base interactions energy: -103.401 where: short stacking energy: -80.315 Base-Backbone interact. energy: 1.298 local terms energy: -147.281217 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: 12.362 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -954.390598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.390598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.390598 (E_RNA) where: Base-Base interactions energy: -657.003 where: short stacking energy: -281.930 Base-Backbone interact. energy: -1.322 local terms energy: -296.065983 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -941.524274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.524274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.524274 (E_RNA) where: Base-Base interactions energy: -666.858 where: short stacking energy: -270.076 Base-Backbone interact. energy: 0.323 local terms energy: -274.988784 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -62.339 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -904.241577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.241577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.241577 (E_RNA) where: Base-Base interactions energy: -602.324 where: short stacking energy: -263.431 Base-Backbone interact. energy: 0.775 local terms energy: -302.692696 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -77.779 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -808.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.153797 (E_RNA) where: Base-Base interactions energy: -554.490 where: short stacking energy: -220.569 Base-Backbone interact. energy: -2.583 local terms energy: -251.080454 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -800.139542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.139542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.139542 (E_RNA) where: Base-Base interactions energy: -551.256 where: short stacking energy: -250.062 Base-Backbone interact. energy: 1.964 local terms energy: -250.848005 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -705.348325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.348325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.348325 (E_RNA) where: Base-Base interactions energy: -452.774 where: short stacking energy: -204.724 Base-Backbone interact. energy: -1.147 local terms energy: -251.428154 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -615.897201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897201 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -179.541 Base-Backbone interact. energy: -1.457 local terms energy: -201.637691 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -394.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.791101 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -117.369 Base-Backbone interact. energy: 2.762 local terms energy: -198.292019 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -16.091 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -259.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332450 (E_RNA) where: Base-Base interactions energy: -77.828 where: short stacking energy: -77.548 Base-Backbone interact. energy: 4.953 local terms energy: -186.457665 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -239.699202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.699202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.699202 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -56.035 Base-Backbone interact. energy: 3.399 local terms energy: -154.116598 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: 26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -963.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.254484 (E_RNA) where: Base-Base interactions energy: -651.794 where: short stacking energy: -276.099 Base-Backbone interact. energy: -1.300 local terms energy: -310.160184 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -86.343 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -939.811635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.811635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.811635 (E_RNA) where: Base-Base interactions energy: -669.796 where: short stacking energy: -269.135 Base-Backbone interact. energy: 8.988 local terms energy: -279.003922 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -904.255638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.255638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.255638 (E_RNA) where: Base-Base interactions energy: -618.306 where: short stacking energy: -279.819 Base-Backbone interact. energy: -0.934 local terms energy: -285.014686 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -805.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.862447 (E_RNA) where: Base-Base interactions energy: -536.816 where: short stacking energy: -218.758 Base-Backbone interact. energy: 0.762 local terms energy: -269.808211 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -65.352 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -750.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.008252 (E_RNA) where: Base-Base interactions energy: -513.011 where: short stacking energy: -224.846 Base-Backbone interact. energy: -1.416 local terms energy: -235.581522 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.730 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: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -694.380720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.380720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380720 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -194.374 Base-Backbone interact. energy: -1.491 local terms energy: -259.578861 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -56.981 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -616.689626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.689626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689626 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -193.067 Base-Backbone interact. energy: -1.253 local terms energy: -201.316625 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -381.874138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.874138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.874138 (E_RNA) where: Base-Base interactions energy: -212.697 where: short stacking energy: -103.652 Base-Backbone interact. energy: 1.774 local terms energy: -170.951115 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -266.847707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.847707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.847707 (E_RNA) where: Base-Base interactions energy: -97.388 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.897 local terms energy: -168.562868 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: 8.886 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -251.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.231712 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.095 local terms energy: -182.055752 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -1.661 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -951.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.608705 (E_RNA) where: Base-Base interactions energy: -638.801 where: short stacking energy: -274.398 Base-Backbone interact. energy: -0.109 local terms energy: -312.698659 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -84.243 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -938.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.110349 (E_RNA) where: Base-Base interactions energy: -650.948 where: short stacking energy: -246.403 Base-Backbone interact. energy: -0.174 local terms energy: -286.987761 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -69.058 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -917.046715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.046715 (E_RNA) where: Base-Base interactions energy: -613.937 where: short stacking energy: -281.045 Base-Backbone interact. energy: -0.332 local terms energy: -302.778457 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -83.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -789.034780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.034780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.034780 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -211.530 Base-Backbone interact. energy: 0.391 local terms energy: -266.148309 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -51.958 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -731.572744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.572744 (E_RNA) where: Base-Base interactions energy: -479.514 where: short stacking energy: -213.908 Base-Backbone interact. energy: 1.537 local terms energy: -253.595861 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -689.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.517149 (E_RNA) where: Base-Base interactions energy: -465.444 where: short stacking energy: -175.039 Base-Backbone interact. energy: 5.083 local terms energy: -229.156376 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -607.519483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519483 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -179.155 Base-Backbone interact. energy: -1.315 local terms energy: -213.830407 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -372.211997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.211997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.211997 (E_RNA) where: Base-Base interactions energy: -203.998 where: short stacking energy: -116.082 Base-Backbone interact. energy: 3.051 local terms energy: -171.265211 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -274.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770350 (E_RNA) where: Base-Base interactions energy: -120.029 where: short stacking energy: -72.682 Base-Backbone interact. energy: -1.401 local terms energy: -153.340124 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -228.825960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.825960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.825960 (E_RNA) where: Base-Base interactions energy: -82.151 where: short stacking energy: -65.254 Base-Backbone interact. energy: -1.405 local terms energy: -145.269768 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: 4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -968.706931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.706931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.706931 (E_RNA) where: Base-Base interactions energy: -655.285 where: short stacking energy: -272.803 Base-Backbone interact. energy: -1.973 local terms energy: -311.448291 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -964.366967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.366967 (E_RNA) where: Base-Base interactions energy: -683.451 where: short stacking energy: -266.786 Base-Backbone interact. energy: 2.293 local terms energy: -283.209078 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -907.809495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.809495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.809495 (E_RNA) where: Base-Base interactions energy: -605.223 where: short stacking energy: -275.935 Base-Backbone interact. energy: -1.836 local terms energy: -300.750734 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -65.783 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -814.338536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.338536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.338536 (E_RNA) where: Base-Base interactions energy: -550.353 where: short stacking energy: -220.563 Base-Backbone interact. energy: -1.255 local terms energy: -262.729998 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -742.863493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.863493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.863493 (E_RNA) where: Base-Base interactions energy: -485.012 where: short stacking energy: -213.466 Base-Backbone interact. energy: -1.820 local terms energy: -256.031244 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -61.103 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -724.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.557929 (E_RNA) where: Base-Base interactions energy: -474.993 where: short stacking energy: -195.061 Base-Backbone interact. energy: -0.824 local terms energy: -248.741108 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -590.165424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165424 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -173.847 Base-Backbone interact. energy: 0.889 local terms energy: -219.589964 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -373.666702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.666702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.666702 (E_RNA) where: Base-Base interactions energy: -198.947 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.695 local terms energy: -174.024447 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -245.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.803838 (E_RNA) where: Base-Base interactions energy: -74.313 where: short stacking energy: -72.979 Base-Backbone interact. energy: 1.968 local terms energy: -173.458655 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -28.183 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -280.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.789380 (E_RNA) where: Base-Base interactions energy: -111.354 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.519 local terms energy: -168.916079 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -27.361 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -967.969635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.969635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.969635 (E_RNA) where: Base-Base interactions energy: -673.150 where: short stacking energy: -278.187 Base-Backbone interact. energy: -1.597 local terms energy: -293.222369 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -81.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -970.587317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.587317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.587317 (E_RNA) where: Base-Base interactions energy: -670.410 where: short stacking energy: -265.526 Base-Backbone interact. energy: 0.393 local terms energy: -300.570150 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -840.941999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.941999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.941999 (E_RNA) where: Base-Base interactions energy: -585.136 where: short stacking energy: -241.163 Base-Backbone interact. energy: -2.020 local terms energy: -253.786651 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -867.769627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.769627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.769627 (E_RNA) where: Base-Base interactions energy: -580.057 where: short stacking energy: -252.234 Base-Backbone interact. energy: -1.227 local terms energy: -286.485644 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -81.059 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -767.686429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.686429 (E_RNA) where: Base-Base interactions energy: -500.389 where: short stacking energy: -200.353 Base-Backbone interact. energy: 0.247 local terms energy: -267.544926 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -694.764199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.764199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.764199 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -210.685 Base-Backbone interact. energy: -1.046 local terms energy: -248.990997 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -586.943031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943031 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.722 local terms energy: -219.354484 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -355.012240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.012240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.012240 (E_RNA) where: Base-Base interactions energy: -179.658 where: short stacking energy: -102.665 Base-Backbone interact. energy: 1.142 local terms energy: -176.495534 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -285.297184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.297184 (E_RNA) where: Base-Base interactions energy: -116.597 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.176 local terms energy: -168.524661 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: 4.828 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -236.850841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.850841 (E_RNA) where: Base-Base interactions energy: -65.045 where: short stacking energy: -42.681 Base-Backbone interact. energy: -0.609 local terms energy: -171.197063 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: 16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -962.837949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.837949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.837949 (E_RNA) where: Base-Base interactions energy: -658.631 where: short stacking energy: -271.060 Base-Backbone interact. energy: -0.324 local terms energy: -303.883459 where: bonds (distance) C4'-P energy: -62.994 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -984.423487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.423487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.423487 (E_RNA) where: Base-Base interactions energy: -682.320 where: short stacking energy: -266.208 Base-Backbone interact. energy: -1.436 local terms energy: -300.667610 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -870.628217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.628217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.628217 (E_RNA) where: Base-Base interactions energy: -594.049 where: short stacking energy: -228.604 Base-Backbone interact. energy: -2.709 local terms energy: -273.870274 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -881.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.598512 (E_RNA) where: Base-Base interactions energy: -593.587 where: short stacking energy: -264.057 Base-Backbone interact. energy: -2.167 local terms energy: -285.844720 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -84.068 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -693.054804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.054804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.054804 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -194.677 Base-Backbone interact. energy: -0.504 local terms energy: -240.428420 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -669.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.451782 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -199.652 Base-Backbone interact. energy: -0.507 local terms energy: -222.857758 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -45.155 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -631.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.781290 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -195.334 Base-Backbone interact. energy: -1.812 local terms energy: -241.632403 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -44.979 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -325.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555150 (E_RNA) where: Base-Base interactions energy: -137.835 where: short stacking energy: -104.168 Base-Backbone interact. energy: -0.554 local terms energy: -187.166513 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -2.168 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -319.056921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.056921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.056921 (E_RNA) where: Base-Base interactions energy: -152.987 where: short stacking energy: -83.709 Base-Backbone interact. energy: 0.915 local terms energy: -166.984996 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -235.825773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.825773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.825773 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -72.039 Base-Backbone interact. energy: 3.127 local terms energy: -151.754139 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: 3.150 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1007.095550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.095550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.095550 (E_RNA) where: Base-Base interactions energy: -691.634 where: short stacking energy: -267.603 Base-Backbone interact. energy: -0.916 local terms energy: -314.545502 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -80.064 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -943.976655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.976655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.976655 (E_RNA) where: Base-Base interactions energy: -661.967 where: short stacking energy: -262.704 Base-Backbone interact. energy: 3.072 local terms energy: -285.081538 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -81.339 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -853.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.674174 (E_RNA) where: Base-Base interactions energy: -584.351 where: short stacking energy: -245.925 Base-Backbone interact. energy: 1.683 local terms energy: -271.005924 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -874.602179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602179 (E_RNA) where: Base-Base interactions energy: -576.211 where: short stacking energy: -256.070 Base-Backbone interact. energy: 2.471 local terms energy: -300.861283 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -734.561352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.561352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.561352 (E_RNA) where: Base-Base interactions energy: -481.357 where: short stacking energy: -245.627 Base-Backbone interact. energy: -0.448 local terms energy: -252.756226 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -689.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.433231 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -200.044 Base-Backbone interact. energy: -0.923 local terms energy: -248.485084 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -586.207138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207138 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -159.951 Base-Backbone interact. energy: 0.267 local terms energy: -226.245433 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -300.389795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389795 (E_RNA) where: Base-Base interactions energy: -110.099 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.287 local terms energy: -190.003237 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -34.586 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -308.350130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.350130 (E_RNA) where: Base-Base interactions energy: -140.141 where: short stacking energy: -92.299 Base-Backbone interact. energy: -3.495 local terms energy: -164.713651 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -243.676013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.676013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.676013 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -65.116 Base-Backbone interact. energy: 0.592 local terms energy: -152.901201 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -7.378 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1007.124822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.124822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.124822 (E_RNA) where: Base-Base interactions energy: -696.612 where: short stacking energy: -273.446 Base-Backbone interact. energy: -1.153 local terms energy: -309.359874 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -82.139 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -936.148473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.148473 (E_RNA) where: Base-Base interactions energy: -632.246 where: short stacking energy: -243.550 Base-Backbone interact. energy: -0.778 local terms energy: -303.124233 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -861.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.728750 (E_RNA) where: Base-Base interactions energy: -600.201 where: short stacking energy: -249.778 Base-Backbone interact. energy: -2.218 local terms energy: -259.308931 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -884.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.959097 (E_RNA) where: Base-Base interactions energy: -593.219 where: short stacking energy: -271.262 Base-Backbone interact. energy: -0.882 local terms energy: -290.858028 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -85.065 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -750.294139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.294139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.294139 (E_RNA) where: Base-Base interactions energy: -502.698 where: short stacking energy: -214.180 Base-Backbone interact. energy: 0.261 local terms energy: -247.856239 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -61.341 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -686.551050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.551050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.551050 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -208.115 Base-Backbone interact. energy: -0.375 local terms energy: -244.387365 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -592.869413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869413 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -183.379 Base-Backbone interact. energy: 0.306 local terms energy: -224.771121 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.084 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -315.853604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.853604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.853604 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -91.324 Base-Backbone interact. energy: 0.356 local terms energy: -171.425473 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -245.428782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.428782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.428782 (E_RNA) where: Base-Base interactions energy: -76.911 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.525 local terms energy: -167.993132 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: 3.184 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -227.856651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856651 (E_RNA) where: Base-Base interactions energy: -74.421 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.793 local terms energy: -152.642409 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: 12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -983.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.218898 (E_RNA) where: Base-Base interactions energy: -684.982 where: short stacking energy: -263.190 Base-Backbone interact. energy: -1.211 local terms energy: -297.026043 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -74.234 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -944.065755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.065755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.065755 (E_RNA) where: Base-Base interactions energy: -654.928 where: short stacking energy: -287.705 Base-Backbone interact. energy: -3.875 local terms energy: -285.262787 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -901.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.645717 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -245.365 Base-Backbone interact. energy: -0.329 local terms energy: -307.757719 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -86.059 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -853.625983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.625983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.625983 (E_RNA) where: Base-Base interactions energy: -578.195 where: short stacking energy: -241.256 Base-Backbone interact. energy: -5.235 local terms energy: -270.196050 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -702.807357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.807357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.807357 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -190.820 Base-Backbone interact. energy: -0.505 local terms energy: -264.138843 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -723.213923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.213923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.213923 (E_RNA) where: Base-Base interactions energy: -476.797 where: short stacking energy: -204.596 Base-Backbone interact. energy: 0.535 local terms energy: -246.951211 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -49.302 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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -646.767262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.767262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.767262 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.485 local terms energy: -239.929326 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -362.811855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.811855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.811855 (E_RNA) where: Base-Base interactions energy: -183.451 where: short stacking energy: -83.737 Base-Backbone interact. energy: 1.182 local terms energy: -180.542755 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -263.940276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.940276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940276 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.756 local terms energy: -173.022666 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -237.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.974842 (E_RNA) where: Base-Base interactions energy: -71.765 where: short stacking energy: -65.559 Base-Backbone interact. energy: 1.061 local terms energy: -167.271070 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: 21.204 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -984.916564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.916564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.916564 (E_RNA) where: Base-Base interactions energy: -708.695 where: short stacking energy: -271.922 Base-Backbone interact. energy: -3.422 local terms energy: -272.798819 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -75.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -942.669517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.669517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.669517 (E_RNA) where: Base-Base interactions energy: -630.363 where: short stacking energy: -283.152 Base-Backbone interact. energy: -1.435 local terms energy: -310.872028 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -88.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -939.047453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.047453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.047453 (E_RNA) where: Base-Base interactions energy: -642.952 where: short stacking energy: -268.732 Base-Backbone interact. energy: -2.260 local terms energy: -293.835241 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -82.648 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -820.533438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.533438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.533438 (E_RNA) where: Base-Base interactions energy: -552.252 where: short stacking energy: -230.085 Base-Backbone interact. energy: -2.752 local terms energy: -265.529412 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -712.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.792774 (E_RNA) where: Base-Base interactions energy: -470.496 where: short stacking energy: -222.016 Base-Backbone interact. energy: -1.740 local terms energy: -240.556832 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -718.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.757420 (E_RNA) where: Base-Base interactions energy: -478.002 where: short stacking energy: -213.950 Base-Backbone interact. energy: 1.448 local terms energy: -242.204280 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -57.077 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -629.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663503 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -179.779 Base-Backbone interact. energy: -0.622 local terms energy: -230.289410 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -364.819403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.819403 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -120.644 Base-Backbone interact. energy: 0.466 local terms energy: -161.956498 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -263.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.945275 (E_RNA) where: Base-Base interactions energy: -93.489 where: short stacking energy: -90.977 Base-Backbone interact. energy: -1.754 local terms energy: -168.702323 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -247.041998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.041998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.041998 (E_RNA) where: Base-Base interactions energy: -86.813 where: short stacking energy: -59.331 Base-Backbone interact. energy: -2.852 local terms energy: -157.377269 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -988.740569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.740569 (E_RNA) where: Base-Base interactions energy: -704.537 where: short stacking energy: -262.521 Base-Backbone interact. energy: -1.113 local terms energy: -283.090280 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -937.619430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.619430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.619430 (E_RNA) where: Base-Base interactions energy: -632.767 where: short stacking energy: -278.208 Base-Backbone interact. energy: 0.093 local terms energy: -304.944575 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -936.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.762846 (E_RNA) where: Base-Base interactions energy: -647.999 where: short stacking energy: -268.807 Base-Backbone interact. energy: -0.268 local terms energy: -288.496230 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -819.535400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.535400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.535400 (E_RNA) where: Base-Base interactions energy: -576.405 where: short stacking energy: -226.610 Base-Backbone interact. energy: -0.449 local terms energy: -242.681234 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -733.071334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.071334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.071334 (E_RNA) where: Base-Base interactions energy: -486.731 where: short stacking energy: -214.691 Base-Backbone interact. energy: -0.564 local terms energy: -245.776703 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -697.405413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.405413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.405413 (E_RNA) where: Base-Base interactions energy: -450.575 where: short stacking energy: -208.843 Base-Backbone interact. energy: -0.729 local terms energy: -246.100542 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -55.379 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -625.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.383842 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.482 local terms energy: -231.965070 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -40.154 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -380.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.686600 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -119.959 Base-Backbone interact. energy: 0.637 local terms energy: -182.333423 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -265.058102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.058102 (E_RNA) where: Base-Base interactions energy: -112.346 where: short stacking energy: -78.109 Base-Backbone interact. energy: 8.283 local terms energy: -160.994923 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -4.100 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -237.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.389340 (E_RNA) where: Base-Base interactions energy: -90.439 where: short stacking energy: -70.078 Base-Backbone interact. energy: 4.272 local terms energy: -151.221764 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: 8.874 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -989.475665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.475665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.475665 (E_RNA) where: Base-Base interactions energy: -702.735 where: short stacking energy: -269.380 Base-Backbone interact. energy: -1.807 local terms energy: -284.933759 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -75.308 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: 137 Temperature: 0.950000 Total energy: -949.414757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.414757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.414757 (E_RNA) where: Base-Base interactions energy: -653.164 where: short stacking energy: -264.428 Base-Backbone interact. energy: 1.691 local terms energy: -297.941808 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -79.046 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -916.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.163082 (E_RNA) where: Base-Base interactions energy: -615.021 where: short stacking energy: -274.285 Base-Backbone interact. energy: -1.096 local terms energy: -300.046006 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -83.152 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -831.524701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.524701 (E_RNA) where: Base-Base interactions energy: -578.341 where: short stacking energy: -238.497 Base-Backbone interact. energy: 0.567 local terms energy: -253.750344 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -56.698 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -705.837880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.837880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.837880 (E_RNA) where: Base-Base interactions energy: -451.948 where: short stacking energy: -203.466 Base-Backbone interact. energy: -1.432 local terms energy: -252.457871 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -51.908 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -697.352737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.352737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.352737 (E_RNA) where: Base-Base interactions energy: -456.168 where: short stacking energy: -192.013 Base-Backbone interact. energy: 2.377 local terms energy: -243.562133 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -648.660700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.660700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.660700 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -180.563 Base-Backbone interact. energy: -1.713 local terms energy: -204.989205 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -391.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259798 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -108.104 Base-Backbone interact. energy: 4.569 local terms energy: -182.328135 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -243.176653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.176653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.176653 (E_RNA) where: Base-Base interactions energy: -81.525 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.291 local terms energy: -161.360343 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -248.608325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.608325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.608325 (E_RNA) where: Base-Base interactions energy: -90.402 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.589 local terms energy: -157.616699 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: 1.835 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -948.532334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.532334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.532334 (E_RNA) where: Base-Base interactions energy: -639.721 where: short stacking energy: -283.343 Base-Backbone interact. energy: -2.979 local terms energy: -305.832112 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -961.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.839492 (E_RNA) where: Base-Base interactions energy: -671.180 where: short stacking energy: -279.923 Base-Backbone interact. energy: -0.422 local terms energy: -290.237304 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -919.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.274858 (E_RNA) where: Base-Base interactions energy: -616.361 where: short stacking energy: -267.740 Base-Backbone interact. energy: -0.316 local terms energy: -302.598437 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -820.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.964165 (E_RNA) where: Base-Base interactions energy: -568.290 where: short stacking energy: -219.064 Base-Backbone interact. energy: 1.392 local terms energy: -254.065805 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -685.927620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.927620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.927620 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -194.320 Base-Backbone interact. energy: 0.188 local terms energy: -240.489077 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -683.329366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.329366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.329366 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -192.662 Base-Backbone interact. energy: 0.941 local terms energy: -238.266727 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -53.384 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -634.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.004914 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -170.631 Base-Backbone interact. energy: -2.221 local terms energy: -214.792366 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -367.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.784233 (E_RNA) where: Base-Base interactions energy: -174.852 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.569 local terms energy: -192.362247 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -260.794258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.794258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.794258 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -86.069 Base-Backbone interact. energy: -1.822 local terms energy: -150.725675 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -261.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.705778 (E_RNA) where: Base-Base interactions energy: -96.430 where: short stacking energy: -67.344 Base-Backbone interact. energy: 0.063 local terms energy: -165.338964 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -966.210691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.210691 (E_RNA) where: Base-Base interactions energy: -651.431 where: short stacking energy: -297.938 Base-Backbone interact. energy: -1.805 local terms energy: -312.974532 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -953.685104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.685104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.685104 (E_RNA) where: Base-Base interactions energy: -638.392 where: short stacking energy: -290.930 Base-Backbone interact. energy: -0.572 local terms energy: -314.721334 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -91.035 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -942.422716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.422716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.422716 (E_RNA) where: Base-Base interactions energy: -662.118 where: short stacking energy: -273.439 Base-Backbone interact. energy: -1.917 local terms energy: -278.387894 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -835.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.958409 (E_RNA) where: Base-Base interactions energy: -566.630 where: short stacking energy: -231.274 Base-Backbone interact. energy: -0.426 local terms energy: -268.902528 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -681.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.216220 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -188.543 Base-Backbone interact. energy: -1.912 local terms energy: -234.201881 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -44.157 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -706.772175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.772175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.772175 (E_RNA) where: Base-Base interactions energy: -475.331 where: short stacking energy: -199.790 Base-Backbone interact. energy: -1.152 local terms energy: -230.289140 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -46.026 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -671.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.046036 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -189.865 Base-Backbone interact. energy: 1.198 local terms energy: -225.475465 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -45.686 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -435.067665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.067665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.067665 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -121.547 Base-Backbone interact. energy: -1.148 local terms energy: -209.342292 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -242.921471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.921471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.921471 (E_RNA) where: Base-Base interactions energy: -76.845 where: short stacking energy: -55.394 Base-Backbone interact. energy: 0.668 local terms energy: -166.744536 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: 2.232 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -232.999714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.999714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.999714 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -59.732 Base-Backbone interact. energy: 0.216 local terms energy: -156.787059 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: 2.843 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -972.076289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.076289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.076289 (E_RNA) where: Base-Base interactions energy: -656.323 where: short stacking energy: -298.867 Base-Backbone interact. energy: -1.028 local terms energy: -314.725100 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -923.614053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.614053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.614053 (E_RNA) where: Base-Base interactions energy: -625.822 where: short stacking energy: -268.163 Base-Backbone interact. energy: -0.671 local terms energy: -297.120630 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -918.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.635256 (E_RNA) where: Base-Base interactions energy: -627.207 where: short stacking energy: -249.605 Base-Backbone interact. energy: -1.382 local terms energy: -290.046174 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -831.692039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.692039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.692039 (E_RNA) where: Base-Base interactions energy: -563.983 where: short stacking energy: -233.353 Base-Backbone interact. energy: -0.087 local terms energy: -267.622789 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -726.387512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.387512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.387512 (E_RNA) where: Base-Base interactions energy: -499.841 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.161 local terms energy: -226.385248 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -48.408 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -672.149956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.149956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.149956 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -168.445 Base-Backbone interact. energy: -2.055 local terms energy: -245.914717 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -624.652458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652458 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -181.125 Base-Backbone interact. energy: 0.379 local terms energy: -209.198568 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -33.133 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -428.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.048643 (E_RNA) where: Base-Base interactions energy: -241.742 where: short stacking energy: -134.600 Base-Backbone interact. energy: -1.050 local terms energy: -185.257103 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -250.946175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.946175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.946175 (E_RNA) where: Base-Base interactions energy: -95.932 where: short stacking energy: -64.073 Base-Backbone interact. energy: -1.347 local terms energy: -153.666583 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: 8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -265.574991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574991 (E_RNA) where: Base-Base interactions energy: -109.111 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.094 local terms energy: -156.370343 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -0.673 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: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -966.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.476739 (E_RNA) where: Base-Base interactions energy: -661.588 where: short stacking energy: -299.668 Base-Backbone interact. energy: 0.330 local terms energy: -305.218882 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -87.977 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -929.232364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.232364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.232364 (E_RNA) where: Base-Base interactions energy: -629.009 where: short stacking energy: -274.837 Base-Backbone interact. energy: -2.383 local terms energy: -297.840427 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -76.641 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -931.811075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.811075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.811075 (E_RNA) where: Base-Base interactions energy: -653.808 where: short stacking energy: -258.576 Base-Backbone interact. energy: -0.696 local terms energy: -277.306952 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -70.978 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -816.768000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.768000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.768000 (E_RNA) where: Base-Base interactions energy: -572.718 where: short stacking energy: -249.285 Base-Backbone interact. energy: 0.826 local terms energy: -244.875788 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -60.612 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -748.575925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.575925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.575925 (E_RNA) where: Base-Base interactions energy: -504.972 where: short stacking energy: -202.277 Base-Backbone interact. energy: 0.054 local terms energy: -243.658016 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -675.137853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.137853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.137853 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -203.250 Base-Backbone interact. energy: 0.230 local terms energy: -234.531854 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -48.226 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -680.839822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.839822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.839822 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -189.793 Base-Backbone interact. energy: 0.176 local terms energy: -243.599204 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -448.130962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.130962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130962 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.288 local terms energy: -190.025764 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -21.978 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -246.380625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.380625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.380625 (E_RNA) where: Base-Base interactions energy: -81.232 where: short stacking energy: -72.947 Base-Backbone interact. energy: -3.219 local terms energy: -161.930328 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: 7.230 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -228.677091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.677091 (E_RNA) where: Base-Base interactions energy: -91.375 where: short stacking energy: -58.673 Base-Backbone interact. energy: 0.017 local terms energy: -137.318942 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: 4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -965.447141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.447141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.447141 (E_RNA) where: Base-Base interactions energy: -669.221 where: short stacking energy: -272.240 Base-Backbone interact. energy: -3.131 local terms energy: -293.095809 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -83.577 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: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -957.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.039923 (E_RNA) where: Base-Base interactions energy: -657.368 where: short stacking energy: -296.293 Base-Backbone interact. energy: -0.368 local terms energy: -299.304176 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -91.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -905.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.617667 (E_RNA) where: Base-Base interactions energy: -621.777 where: short stacking energy: -253.189 Base-Backbone interact. energy: 1.282 local terms energy: -285.123209 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -68.548 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -830.879296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.879296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.879296 (E_RNA) where: Base-Base interactions energy: -568.217 where: short stacking energy: -246.045 Base-Backbone interact. energy: -1.285 local terms energy: -261.377045 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -61.428 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -742.515954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.515954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.515954 (E_RNA) where: Base-Base interactions energy: -493.816 where: short stacking energy: -223.571 Base-Backbone interact. energy: 0.372 local terms energy: -249.071849 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -650.321769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.321769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.321769 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -190.505 Base-Backbone interact. energy: -0.370 local terms energy: -226.374376 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -41.796 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -636.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.484239 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.953 local terms energy: -228.451394 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -433.852127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.852127 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -127.961 Base-Backbone interact. energy: -1.536 local terms energy: -186.182750 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -255.601853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.601853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.601853 (E_RNA) where: Base-Base interactions energy: -78.545 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.878 local terms energy: -176.178217 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: 8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -252.779806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.779806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.779806 (E_RNA) where: Base-Base interactions energy: -96.612 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.962 local terms energy: -155.205311 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -961.529644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.529644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.529644 (E_RNA) where: Base-Base interactions energy: -663.912 where: short stacking energy: -272.816 Base-Backbone interact. energy: -0.630 local terms energy: -296.988177 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -79.922 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -927.551412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.551412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.551412 (E_RNA) where: Base-Base interactions energy: -618.332 where: short stacking energy: -261.035 Base-Backbone interact. energy: -0.068 local terms energy: -309.151116 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -82.348 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -890.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.157331 (E_RNA) where: Base-Base interactions energy: -613.753 where: short stacking energy: -255.334 Base-Backbone interact. energy: -0.721 local terms energy: -275.683753 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -840.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.440116 (E_RNA) where: Base-Base interactions energy: -571.697 where: short stacking energy: -226.489 Base-Backbone interact. energy: -2.331 local terms energy: -266.412450 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -736.841735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.841735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.841735 (E_RNA) where: Base-Base interactions energy: -491.370 where: short stacking energy: -212.003 Base-Backbone interact. energy: -4.148 local terms energy: -241.323056 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -44.599 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -645.502687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.502687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502687 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -177.347 Base-Backbone interact. energy: 0.139 local terms energy: -231.544635 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -649.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.204520 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -177.720 Base-Backbone interact. energy: 0.354 local terms energy: -243.671851 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -48.722 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -411.343521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343521 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -108.751 Base-Backbone interact. energy: -1.850 local terms energy: -176.282551 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -11.719 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -282.904980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.904980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904980 (E_RNA) where: Base-Base interactions energy: -113.096 where: short stacking energy: -74.094 Base-Backbone interact. energy: 2.861 local terms energy: -172.669572 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: 6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -245.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496450 (E_RNA) where: Base-Base interactions energy: -95.323 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.943 local terms energy: -149.230253 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -957.266957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.266957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.266957 (E_RNA) where: Base-Base interactions energy: -656.855 where: short stacking energy: -269.103 Base-Backbone interact. energy: -2.133 local terms energy: -298.278972 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -920.433829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.433829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.433829 (E_RNA) where: Base-Base interactions energy: -628.539 where: short stacking energy: -272.211 Base-Backbone interact. energy: -0.916 local terms energy: -290.978748 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -88.147 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -904.076010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.076010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.076010 (E_RNA) where: Base-Base interactions energy: -629.224 where: short stacking energy: -247.371 Base-Backbone interact. energy: -1.518 local terms energy: -273.333674 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -839.370145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.370145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.370145 (E_RNA) where: Base-Base interactions energy: -589.401 where: short stacking energy: -222.670 Base-Backbone interact. energy: 0.063 local terms energy: -250.031758 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -740.429531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.429531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.429531 (E_RNA) where: Base-Base interactions energy: -503.586 where: short stacking energy: -213.837 Base-Backbone interact. energy: -0.947 local terms energy: -235.896717 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -57.205 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -649.328620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.328620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.328620 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -163.196 Base-Backbone interact. energy: 1.590 local terms energy: -252.619632 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -38.545 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -607.423735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423735 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -169.968 Base-Backbone interact. energy: -1.544 local terms energy: -223.754807 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -41.274 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -420.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.421362 (E_RNA) where: Base-Base interactions energy: -245.481 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.747 local terms energy: -174.193431 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -12.653 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -332.329514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.329514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329514 (E_RNA) where: Base-Base interactions energy: -169.161 where: short stacking energy: -97.887 Base-Backbone interact. energy: 0.075 local terms energy: -163.243311 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -239.898278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.898278 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -64.755 Base-Backbone interact. energy: 1.742 local terms energy: -152.731876 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -954.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.360539 (E_RNA) where: Base-Base interactions energy: -648.358 where: short stacking energy: -286.398 Base-Backbone interact. energy: -1.640 local terms energy: -304.362220 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -919.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.931655 (E_RNA) where: Base-Base interactions energy: -623.683 where: short stacking energy: -248.481 Base-Backbone interact. energy: -1.857 local terms energy: -294.391337 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -913.811756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.811756 (E_RNA) where: Base-Base interactions energy: -627.724 where: short stacking energy: -271.615 Base-Backbone interact. energy: -0.202 local terms energy: -285.885967 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -90.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -845.873820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.873820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.873820 (E_RNA) where: Base-Base interactions energy: -579.619 where: short stacking energy: -243.959 Base-Backbone interact. energy: -0.730 local terms energy: -265.525390 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -750.669275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.669275 (E_RNA) where: Base-Base interactions energy: -507.761 where: short stacking energy: -226.376 Base-Backbone interact. energy: 0.486 local terms energy: -243.394591 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -670.575808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.575808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.575808 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.964 local terms energy: -228.045252 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -611.333422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333422 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.299 local terms energy: -218.657049 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -375.231161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231161 (E_RNA) where: Base-Base interactions energy: -188.758 where: short stacking energy: -105.198 Base-Backbone interact. energy: -0.972 local terms energy: -185.500721 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -6.945 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -325.079519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.079519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.079519 (E_RNA) where: Base-Base interactions energy: -167.863 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.536 local terms energy: -156.681364 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -12.356 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -254.842835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.842835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.842835 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -98.453 Base-Backbone interact. energy: 3.663 local terms energy: -144.459624 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: 1.966 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: 146 Temperature: 0.900000 Total energy: -951.709678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.709678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.709678 (E_RNA) where: Base-Base interactions energy: -646.208 where: short stacking energy: -279.921 Base-Backbone interact. energy: -1.767 local terms energy: -303.733869 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -934.912257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.912257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.912257 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -264.151 Base-Backbone interact. energy: 0.574 local terms energy: -299.001890 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -76.098 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -904.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.331991 (E_RNA) where: Base-Base interactions energy: -618.136 where: short stacking energy: -247.879 Base-Backbone interact. energy: -1.223 local terms energy: -284.972660 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -77.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -844.283598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.283598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.283598 (E_RNA) where: Base-Base interactions energy: -584.891 where: short stacking energy: -237.737 Base-Backbone interact. energy: -1.257 local terms energy: -258.135456 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -56.452 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -747.140582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.140582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.140582 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -216.258 Base-Backbone interact. energy: -2.468 local terms energy: -251.628672 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -668.549797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.549797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.549797 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -171.601 Base-Backbone interact. energy: -1.470 local terms energy: -227.013624 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -571.098371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098371 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -147.785 Base-Backbone interact. energy: 0.635 local terms energy: -210.598067 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -366.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.505758 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -93.868 Base-Backbone interact. energy: 0.218 local terms energy: -184.780941 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -265.977694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.977694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.977694 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -86.372 Base-Backbone interact. energy: 0.941 local terms energy: -179.062850 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -2.586 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -305.094886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.094886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094886 (E_RNA) where: Base-Base interactions energy: -136.229 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.646 local terms energy: -168.219577 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -955.667440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.667440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.667440 (E_RNA) where: Base-Base interactions energy: -662.715 where: short stacking energy: -272.458 Base-Backbone interact. energy: -0.929 local terms energy: -292.023701 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -86.586 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -928.619637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.619637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.619637 (E_RNA) where: Base-Base interactions energy: -632.517 where: short stacking energy: -268.456 Base-Backbone interact. energy: 2.929 local terms energy: -299.032251 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -909.199927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.199927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.199927 (E_RNA) where: Base-Base interactions energy: -621.168 where: short stacking energy: -267.947 Base-Backbone interact. energy: -1.612 local terms energy: -286.419703 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -831.573631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.573631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.573631 (E_RNA) where: Base-Base interactions energy: -567.116 where: short stacking energy: -222.105 Base-Backbone interact. energy: -0.960 local terms energy: -263.497633 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -745.757978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.757978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.757978 (E_RNA) where: Base-Base interactions energy: -493.739 where: short stacking energy: -206.367 Base-Backbone interact. energy: -1.068 local terms energy: -250.951017 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -51.680 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -684.586206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.586206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.586206 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -192.908 Base-Backbone interact. energy: 0.326 local terms energy: -238.394114 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -652.378386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.378386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.378386 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -184.017 Base-Backbone interact. energy: -1.036 local terms energy: -224.107231 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -272.276762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.276762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.276762 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -82.225 Base-Backbone interact. energy: 0.974 local terms energy: -182.341090 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -349.960405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.960405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.960405 (E_RNA) where: Base-Base interactions energy: -181.771 where: short stacking energy: -103.908 Base-Backbone interact. energy: 0.458 local terms energy: -168.648154 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -266.311117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.311117 (E_RNA) where: Base-Base interactions energy: -112.174 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.905 local terms energy: -153.232442 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -974.149070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.149070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.149070 (E_RNA) where: Base-Base interactions energy: -666.337 where: short stacking energy: -266.065 Base-Backbone interact. energy: -3.157 local terms energy: -304.655066 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -934.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.106939 (E_RNA) where: Base-Base interactions energy: -645.646 where: short stacking energy: -266.190 Base-Backbone interact. energy: -1.369 local terms energy: -287.091419 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -885.577812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.577812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.577812 (E_RNA) where: Base-Base interactions energy: -608.768 where: short stacking energy: -252.318 Base-Backbone interact. energy: -0.763 local terms energy: -276.046605 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -801.331566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.331566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.331566 (E_RNA) where: Base-Base interactions energy: -554.711 where: short stacking energy: -221.881 Base-Backbone interact. energy: -1.137 local terms energy: -245.482992 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -53.407 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -719.632645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.632645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.632645 (E_RNA) where: Base-Base interactions energy: -486.800 where: short stacking energy: -214.428 Base-Backbone interact. energy: -1.532 local terms energy: -231.300954 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -682.643826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.643826 (E_RNA) where: Base-Base interactions energy: -455.691 where: short stacking energy: -222.811 Base-Backbone interact. energy: 0.970 local terms energy: -227.922819 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -53.364 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -661.798510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.798510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.798510 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -184.083 Base-Backbone interact. energy: -2.039 local terms energy: -249.573330 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -322.425260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.425260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.425260 (E_RNA) where: Base-Base interactions energy: -160.291 where: short stacking energy: -98.450 Base-Backbone interact. energy: 4.711 local terms energy: -166.845116 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -296.657145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.657145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.657145 (E_RNA) where: Base-Base interactions energy: -117.595 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.099 local terms energy: -178.963829 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -302.647652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.647652 (E_RNA) where: Base-Base interactions energy: -144.660 where: short stacking energy: -80.604 Base-Backbone interact. energy: -1.249 local terms energy: -156.739208 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: 9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -970.956496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.956496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.956496 (E_RNA) where: Base-Base interactions energy: -676.779 where: short stacking energy: -268.028 Base-Backbone interact. energy: -1.488 local terms energy: -292.689300 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -949.321191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.321191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.321191 (E_RNA) where: Base-Base interactions energy: -659.302 where: short stacking energy: -278.877 Base-Backbone interact. energy: -1.773 local terms energy: -288.245974 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -893.827425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.827425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.827425 (E_RNA) where: Base-Base interactions energy: -624.751 where: short stacking energy: -273.629 Base-Backbone interact. energy: 0.536 local terms energy: -269.612835 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -789.691116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.691116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.691116 (E_RNA) where: Base-Base interactions energy: -540.017 where: short stacking energy: -232.680 Base-Backbone interact. energy: 0.519 local terms energy: -250.192431 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -735.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.478005 (E_RNA) where: Base-Base interactions energy: -487.224 where: short stacking energy: -222.023 Base-Backbone interact. energy: -0.222 local terms energy: -248.031912 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -690.351485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.351485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.351485 (E_RNA) where: Base-Base interactions energy: -458.071 where: short stacking energy: -203.099 Base-Backbone interact. energy: -2.976 local terms energy: -229.305001 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -661.014028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.014028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.014028 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -162.530 Base-Backbone interact. energy: -1.725 local terms energy: -230.116798 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -41.179 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -339.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.192278 (E_RNA) where: Base-Base interactions energy: -162.789 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.475 local terms energy: -175.928620 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -266.930718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.930718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930718 (E_RNA) where: Base-Base interactions energy: -110.371 where: short stacking energy: -77.403 Base-Backbone interact. energy: 0.409 local terms energy: -156.969138 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: 5.469 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -308.007039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.007039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.007039 (E_RNA) where: Base-Base interactions energy: -140.584 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.881 local terms energy: -166.541811 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -954.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.121269 (E_RNA) where: Base-Base interactions energy: -654.459 where: short stacking energy: -254.588 Base-Backbone interact. energy: -2.255 local terms energy: -297.407544 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -77.907 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -956.721999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.721999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.721999 (E_RNA) where: Base-Base interactions energy: -648.084 where: short stacking energy: -276.467 Base-Backbone interact. energy: -0.015 local terms energy: -308.622600 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -81.725 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -882.607933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.607933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.607933 (E_RNA) where: Base-Base interactions energy: -605.813 where: short stacking energy: -256.172 Base-Backbone interact. energy: -0.961 local terms energy: -275.833850 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -76.459 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: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -807.172776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.172776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.172776 (E_RNA) where: Base-Base interactions energy: -541.912 where: short stacking energy: -220.964 Base-Backbone interact. energy: -1.338 local terms energy: -263.922825 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -750.218325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.218325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.218325 (E_RNA) where: Base-Base interactions energy: -489.977 where: short stacking energy: -204.581 Base-Backbone interact. energy: -1.747 local terms energy: -258.493852 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -54.659 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -699.263054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.263054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.263054 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -195.940 Base-Backbone interact. energy: -0.710 local terms energy: -261.463631 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -55.808 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -669.462767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.462767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.462767 (E_RNA) where: Base-Base interactions energy: -457.075 where: short stacking energy: -190.552 Base-Backbone interact. energy: 3.021 local terms energy: -215.408821 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -42.469 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -283.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.317689 (E_RNA) where: Base-Base interactions energy: -118.740 where: short stacking energy: -87.368 Base-Backbone interact. energy: -1.721 local terms energy: -162.856709 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -12.354 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -268.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.319715 (E_RNA) where: Base-Base interactions energy: -113.390 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.716 local terms energy: -154.213096 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -298.689070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.689070 (E_RNA) where: Base-Base interactions energy: -132.117 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.332 local terms energy: -166.240054 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -953.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.355632 (E_RNA) where: Base-Base interactions energy: -663.450 where: short stacking energy: -265.336 Base-Backbone interact. energy: 0.558 local terms energy: -290.464370 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -949.584821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.584821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.584821 (E_RNA) where: Base-Base interactions energy: -646.768 where: short stacking energy: -269.909 Base-Backbone interact. energy: -1.247 local terms energy: -301.569215 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -876.941823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.941823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.941823 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -245.444 Base-Backbone interact. energy: 2.682 local terms energy: -294.880648 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -77.999 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -846.022399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.022399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.022399 (E_RNA) where: Base-Base interactions energy: -574.059 where: short stacking energy: -249.508 Base-Backbone interact. energy: 1.638 local terms energy: -273.601380 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -67.963 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -743.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.391264 (E_RNA) where: Base-Base interactions energy: -473.131 where: short stacking energy: -199.493 Base-Backbone interact. energy: -1.609 local terms energy: -268.651004 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -674.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.899529 (E_RNA) where: Base-Base interactions energy: -457.985 where: short stacking energy: -199.592 Base-Backbone interact. energy: 2.677 local terms energy: -219.591757 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -694.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950934 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -193.822 Base-Backbone interact. energy: -2.085 local terms energy: -245.055464 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -54.467 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -309.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.149448 (E_RNA) where: Base-Base interactions energy: -129.096 where: short stacking energy: -90.337 Base-Backbone interact. energy: -1.290 local terms energy: -178.763331 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -308.354961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.354961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.354961 (E_RNA) where: Base-Base interactions energy: -146.957 where: short stacking energy: -92.188 Base-Backbone interact. energy: 0.217 local terms energy: -161.614937 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -300.705768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.705768 (E_RNA) where: Base-Base interactions energy: -151.762 where: short stacking energy: -83.917 Base-Backbone interact. energy: -1.276 local terms energy: -147.667604 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -954.873705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.873705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.873705 (E_RNA) where: Base-Base interactions energy: -652.743 where: short stacking energy: -272.682 Base-Backbone interact. energy: -1.742 local terms energy: -300.387847 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -923.687215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.687215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.687215 (E_RNA) where: Base-Base interactions energy: -625.645 where: short stacking energy: -265.732 Base-Backbone interact. energy: 0.084 local terms energy: -298.126439 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -78.234 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -849.238340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.238340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.238340 (E_RNA) where: Base-Base interactions energy: -574.029 where: short stacking energy: -235.898 Base-Backbone interact. energy: -0.640 local terms energy: -274.569375 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -65.613 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -863.434850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.434850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.434850 (E_RNA) where: Base-Base interactions energy: -565.767 where: short stacking energy: -235.309 Base-Backbone interact. energy: -1.857 local terms energy: -295.810569 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -771.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.840007 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.979 local terms energy: -252.283798 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -722.129760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.129760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.129760 (E_RNA) where: Base-Base interactions energy: -454.816 where: short stacking energy: -193.891 Base-Backbone interact. energy: 0.882 local terms energy: -268.196406 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -56.169 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -671.260938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.260938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.260938 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -185.849 Base-Backbone interact. energy: -1.038 local terms energy: -224.509625 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -332.967281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.967281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967281 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -86.588 Base-Backbone interact. energy: -1.422 local terms energy: -179.081887 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -299.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.787400 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -109.283 Base-Backbone interact. energy: 0.456 local terms energy: -141.819867 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -241.983157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.983157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.983157 (E_RNA) where: Base-Base interactions energy: -86.034 where: short stacking energy: -63.522 Base-Backbone interact. energy: 1.760 local terms energy: -157.709598 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -3.743 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -962.830608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.830608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.830608 (E_RNA) where: Base-Base interactions energy: -656.510 where: short stacking energy: -282.969 Base-Backbone interact. energy: 0.686 local terms energy: -307.006850 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -80.950 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -912.125264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.125264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.125264 (E_RNA) where: Base-Base interactions energy: -619.620 where: short stacking energy: -262.816 Base-Backbone interact. energy: -1.615 local terms energy: -290.890498 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -78.084 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -859.501962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.501962 (E_RNA) where: Base-Base interactions energy: -569.553 where: short stacking energy: -234.850 Base-Backbone interact. energy: -1.190 local terms energy: -288.758924 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -67.263 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: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -877.105364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.105364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.105364 (E_RNA) where: Base-Base interactions energy: -592.892 where: short stacking energy: -249.030 Base-Backbone interact. energy: -1.763 local terms energy: -282.449772 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -754.878338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.878338 (E_RNA) where: Base-Base interactions energy: -513.956 where: short stacking energy: -207.431 Base-Backbone interact. energy: -2.402 local terms energy: -238.520048 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -671.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733579 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.515 local terms energy: -240.712431 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -46.504 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -771.480820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.480820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.480820 (E_RNA) where: Base-Base interactions energy: -512.377 where: short stacking energy: -217.204 Base-Backbone interact. energy: 0.058 local terms energy: -259.162320 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -67.027 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -339.932941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932941 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -118.415 Base-Backbone interact. energy: 0.102 local terms energy: -167.717963 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -292.248680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.248680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.248680 (E_RNA) where: Base-Base interactions energy: -119.194 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.602 local terms energy: -172.452698 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -240.553621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.553621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.553621 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -72.330 Base-Backbone interact. energy: 0.980 local terms energy: -138.274945 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: 8.212 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -961.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.504789 (E_RNA) where: Base-Base interactions energy: -666.593 where: short stacking energy: -273.338 Base-Backbone interact. energy: -0.876 local terms energy: -294.036251 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -68.157 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -930.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.093975 (E_RNA) where: Base-Base interactions energy: -638.123 where: short stacking energy: -275.148 Base-Backbone interact. energy: -1.931 local terms energy: -290.039866 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -855.597376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.597376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.597376 (E_RNA) where: Base-Base interactions energy: -584.154 where: short stacking energy: -250.251 Base-Backbone interact. energy: -1.279 local terms energy: -270.164182 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -60.875 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -869.349193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.349193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.349193 (E_RNA) where: Base-Base interactions energy: -580.512 where: short stacking energy: -249.163 Base-Backbone interact. energy: -0.231 local terms energy: -288.605530 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -755.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.945675 (E_RNA) where: Base-Base interactions energy: -511.498 where: short stacking energy: -200.636 Base-Backbone interact. energy: -1.009 local terms energy: -243.439008 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -53.663 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -662.260096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.260096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.260096 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -182.848 Base-Backbone interact. energy: -0.432 local terms energy: -213.975040 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -740.656518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.656518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.656518 (E_RNA) where: Base-Base interactions energy: -518.756 where: short stacking energy: -222.907 Base-Backbone interact. energy: -1.987 local terms energy: -219.913355 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -383.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.753265 (E_RNA) where: Base-Base interactions energy: -215.422 where: short stacking energy: -107.802 Base-Backbone interact. energy: 0.367 local terms energy: -168.698824 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -269.526440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.526440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.526440 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.477 local terms energy: -152.881267 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -275.333770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333770 (E_RNA) where: Base-Base interactions energy: -127.332 where: short stacking energy: -84.881 Base-Backbone interact. energy: -1.771 local terms energy: -146.230769 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -951.270919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.270919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.270919 (E_RNA) where: Base-Base interactions energy: -671.061 where: short stacking energy: -279.177 Base-Backbone interact. energy: -0.604 local terms energy: -279.606378 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -935.363070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.363070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.363070 (E_RNA) where: Base-Base interactions energy: -632.257 where: short stacking energy: -268.770 Base-Backbone interact. energy: -0.614 local terms energy: -302.491601 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -80.456 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -862.838823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.838823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.838823 (E_RNA) where: Base-Base interactions energy: -605.713 where: short stacking energy: -229.865 Base-Backbone interact. energy: -1.356 local terms energy: -255.770376 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -63.374 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -879.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.386775 (E_RNA) where: Base-Base interactions energy: -589.695 where: short stacking energy: -279.051 Base-Backbone interact. energy: -2.334 local terms energy: -287.358001 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -766.442055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.442055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.442055 (E_RNA) where: Base-Base interactions energy: -522.509 where: short stacking energy: -206.860 Base-Backbone interact. energy: -2.776 local terms energy: -241.157140 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -718.135004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.135004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.135004 (E_RNA) where: Base-Base interactions energy: -455.972 where: short stacking energy: -201.510 Base-Backbone interact. energy: 0.513 local terms energy: -262.676151 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -629.041043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.041043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.041043 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -185.470 Base-Backbone interact. energy: 0.962 local terms energy: -213.511839 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -41.467 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -415.656158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.656158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656158 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.720 local terms energy: -186.723084 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -269.443775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.443775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.443775 (E_RNA) where: Base-Base interactions energy: -110.851 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.244 local terms energy: -158.348516 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -307.850357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.850357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.850357 (E_RNA) where: Base-Base interactions energy: -148.196 where: short stacking energy: -84.885 Base-Backbone interact. energy: 1.320 local terms energy: -160.974869 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -954.706305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.706305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.706305 (E_RNA) where: Base-Base interactions energy: -648.021 where: short stacking energy: -267.782 Base-Backbone interact. energy: -0.067 local terms energy: -306.617881 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -75.771 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -925.799677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.799677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.799677 (E_RNA) where: Base-Base interactions energy: -640.429 where: short stacking energy: -265.785 Base-Backbone interact. energy: -1.710 local terms energy: -283.661500 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -77.182 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -901.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.118601 (E_RNA) where: Base-Base interactions energy: -603.816 where: short stacking energy: -261.254 Base-Backbone interact. energy: -0.571 local terms energy: -296.731071 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -78.841 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -852.179238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.179238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.179238 (E_RNA) where: Base-Base interactions energy: -590.063 where: short stacking energy: -237.352 Base-Backbone interact. energy: -0.671 local terms energy: -261.444535 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -751.809611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.809611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.809611 (E_RNA) where: Base-Base interactions energy: -510.490 where: short stacking energy: -219.814 Base-Backbone interact. energy: -1.234 local terms energy: -240.085874 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -55.379 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -686.188422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.188422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.188422 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -212.481 Base-Backbone interact. energy: 1.723 local terms energy: -239.934024 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -660.695873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.695873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.695873 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.184 local terms energy: -232.377349 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -426.449206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.449206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.449206 (E_RNA) where: Base-Base interactions energy: -232.018 where: short stacking energy: -115.648 Base-Backbone interact. energy: 0.069 local terms energy: -194.500817 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -245.475839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.475839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475839 (E_RNA) where: Base-Base interactions energy: -79.168 where: short stacking energy: -69.798 Base-Backbone interact. energy: -1.384 local terms energy: -164.923885 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: 5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -248.336526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.336526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.336526 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.827 local terms energy: -173.522248 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -7.918 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -966.815616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.815616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.815616 (E_RNA) where: Base-Base interactions energy: -663.181 where: short stacking energy: -279.218 Base-Backbone interact. energy: -2.225 local terms energy: -301.409710 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -923.424433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.424433 (E_RNA) where: Base-Base interactions energy: -621.962 where: short stacking energy: -260.678 Base-Backbone interact. energy: -0.848 local terms energy: -300.614208 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -893.307422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.307422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.307422 (E_RNA) where: Base-Base interactions energy: -601.016 where: short stacking energy: -256.502 Base-Backbone interact. energy: 3.280 local terms energy: -295.571194 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -770.010142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.010142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.010142 (E_RNA) where: Base-Base interactions energy: -504.928 where: short stacking energy: -212.330 Base-Backbone interact. energy: 0.730 local terms energy: -265.811798 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -811.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.146277 (E_RNA) where: Base-Base interactions energy: -569.980 where: short stacking energy: -217.843 Base-Backbone interact. energy: -0.971 local terms energy: -240.194476 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -725.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.052509 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -218.669 Base-Backbone interact. energy: -0.893 local terms energy: -237.600418 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -63.364 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -620.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725347 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -177.225 Base-Backbone interact. energy: -1.861 local terms energy: -203.117460 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -37.859 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -412.219605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219605 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.502 local terms energy: -208.741431 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -253.440878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.440878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440878 (E_RNA) where: Base-Base interactions energy: -91.500 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.486 local terms energy: -161.454802 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -2.338 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -255.676425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.676425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.676425 (E_RNA) where: Base-Base interactions energy: -107.206 where: short stacking energy: -72.366 Base-Backbone interact. energy: -0.563 local terms energy: -147.907138 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -974.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.509731 (E_RNA) where: Base-Base interactions energy: -680.240 where: short stacking energy: -273.818 Base-Backbone interact. energy: -0.164 local terms energy: -294.106006 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -934.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.699842 (E_RNA) where: Base-Base interactions energy: -620.839 where: short stacking energy: -274.380 Base-Backbone interact. energy: -0.583 local terms energy: -313.277757 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -86.061 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -889.944780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.944780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.944780 (E_RNA) where: Base-Base interactions energy: -601.939 where: short stacking energy: -249.138 Base-Backbone interact. energy: 1.941 local terms energy: -289.947128 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -73.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -778.361116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.361116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.361116 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -220.515 Base-Backbone interact. energy: -0.075 local terms energy: -270.551528 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -781.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.245082 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -221.013 Base-Backbone interact. energy: 2.513 local terms energy: -258.571561 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -733.008549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.008549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.008549 (E_RNA) where: Base-Base interactions energy: -474.813 where: short stacking energy: -221.132 Base-Backbone interact. energy: -0.685 local terms energy: -257.510194 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -652.982500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.982500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.982500 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -193.340 Base-Backbone interact. energy: -2.005 local terms energy: -211.382827 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -383.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.257642 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.676 local terms energy: -193.738697 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -250.926089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.926089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.926089 (E_RNA) where: Base-Base interactions energy: -86.487 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.944 local terms energy: -163.495412 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -27.883 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -228.698487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.698487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.698487 (E_RNA) where: Base-Base interactions energy: -71.800 where: short stacking energy: -58.476 Base-Backbone interact. energy: 0.765 local terms energy: -157.663928 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: 13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -973.468338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.468338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.468338 (E_RNA) where: Base-Base interactions energy: -672.359 where: short stacking energy: -272.877 Base-Backbone interact. energy: -2.544 local terms energy: -298.565364 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -77.002 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: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -916.758986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.758986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.758986 (E_RNA) where: Base-Base interactions energy: -622.387 where: short stacking energy: -257.180 Base-Backbone interact. energy: -2.609 local terms energy: -291.763132 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -71.240 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -931.079907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.079907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.079907 (E_RNA) where: Base-Base interactions energy: -638.032 where: short stacking energy: -270.312 Base-Backbone interact. energy: -1.140 local terms energy: -291.907705 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -804.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.980814 (E_RNA) where: Base-Base interactions energy: -531.129 where: short stacking energy: -220.765 Base-Backbone interact. energy: -1.265 local terms energy: -272.586519 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -63.729 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: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -747.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398276 (E_RNA) where: Base-Base interactions energy: -498.715 where: short stacking energy: -219.399 Base-Backbone interact. energy: 2.461 local terms energy: -251.143456 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -46.189 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -740.103975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.103975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.103975 (E_RNA) where: Base-Base interactions energy: -497.991 where: short stacking energy: -205.239 Base-Backbone interact. energy: 2.406 local terms energy: -244.519231 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -645.001527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.001527 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -165.582 Base-Backbone interact. energy: 0.851 local terms energy: -220.545553 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -35.374 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -443.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.960821 (E_RNA) where: Base-Base interactions energy: -240.812 where: short stacking energy: -129.733 Base-Backbone interact. energy: -1.959 local terms energy: -201.190258 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -245.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.962385 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -63.013 Base-Backbone interact. energy: -1.861 local terms energy: -143.052057 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: 20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -249.587994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.587994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.587994 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -86.150 Base-Backbone interact. energy: 1.030 local terms energy: -155.143310 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -980.166272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.166272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.166272 (E_RNA) where: Base-Base interactions energy: -689.016 where: short stacking energy: -274.564 Base-Backbone interact. energy: 0.214 local terms energy: -291.363794 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -79.630 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -901.063933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.063933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.063933 (E_RNA) where: Base-Base interactions energy: -619.880 where: short stacking energy: -252.851 Base-Backbone interact. energy: -0.502 local terms energy: -280.681866 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -898.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.757278 (E_RNA) where: Base-Base interactions energy: -601.396 where: short stacking energy: -271.281 Base-Backbone interact. energy: -0.296 local terms energy: -297.064973 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -82.823 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -853.638400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.638400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.638400 (E_RNA) where: Base-Base interactions energy: -581.537 where: short stacking energy: -250.424 Base-Backbone interact. energy: 1.662 local terms energy: -273.763062 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -783.687338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.687338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.687338 (E_RNA) where: Base-Base interactions energy: -509.469 where: short stacking energy: -239.255 Base-Backbone interact. energy: 2.713 local terms energy: -276.931430 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -74.496 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -735.608229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.608229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.608229 (E_RNA) where: Base-Base interactions energy: -512.148 where: short stacking energy: -207.249 Base-Backbone interact. energy: 1.096 local terms energy: -224.556302 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -673.562958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.562958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.562958 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -196.446 Base-Backbone interact. energy: 1.647 local terms energy: -235.191677 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -379.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852856 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.587 local terms energy: -180.454183 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -298.006046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006046 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.042 local terms energy: -151.805022 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -4.723 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -246.758303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758303 (E_RNA) where: Base-Base interactions energy: -88.877 where: short stacking energy: -71.149 Base-Backbone interact. energy: -1.319 local terms energy: -156.562605 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -11.699 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: 161 Temperature: 0.900000 Total energy: -975.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.794891 (E_RNA) where: Base-Base interactions energy: -661.172 where: short stacking energy: -268.593 Base-Backbone interact. energy: -2.191 local terms energy: -312.431043 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -908.756037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.756037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.756037 (E_RNA) where: Base-Base interactions energy: -618.348 where: short stacking energy: -273.382 Base-Backbone interact. energy: 0.160 local terms energy: -290.567951 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -860.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.859750 (E_RNA) where: Base-Base interactions energy: -583.854 where: short stacking energy: -248.686 Base-Backbone interact. energy: 5.711 local terms energy: -282.717224 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -845.366505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.366505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.366505 (E_RNA) where: Base-Base interactions energy: -563.566 where: short stacking energy: -239.283 Base-Backbone interact. energy: -1.150 local terms energy: -280.650849 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -745.643793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.643793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.643793 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -200.196 Base-Backbone interact. energy: -0.489 local terms energy: -276.839207 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -57.525 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -745.451916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.451916 (E_RNA) where: Base-Base interactions energy: -522.709 where: short stacking energy: -223.789 Base-Backbone interact. energy: 0.481 local terms energy: -223.224049 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -56.193 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -657.647492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.647492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.647492 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -165.466 Base-Backbone interact. energy: -3.052 local terms energy: -210.569049 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -394.899018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.899018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.899018 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -122.416 Base-Backbone interact. energy: 1.152 local terms energy: -184.888817 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -311.049070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.049070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.049070 (E_RNA) where: Base-Base interactions energy: -138.976 where: short stacking energy: -87.416 Base-Backbone interact. energy: 0.436 local terms energy: -172.509300 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -5.400 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -292.272238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.272238 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -83.455 Base-Backbone interact. energy: 2.351 local terms energy: -157.438704 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -0.046 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -959.007711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.007711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.007711 (E_RNA) where: Base-Base interactions energy: -670.912 where: short stacking energy: -266.759 Base-Backbone interact. energy: -2.420 local terms energy: -285.675619 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -923.271080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.271080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.271080 (E_RNA) where: Base-Base interactions energy: -613.583 where: short stacking energy: -272.586 Base-Backbone interact. energy: -2.429 local terms energy: -307.258474 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -86.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -852.136160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.136160 (E_RNA) where: Base-Base interactions energy: -583.530 where: short stacking energy: -237.686 Base-Backbone interact. energy: 0.255 local terms energy: -268.861708 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -829.475266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.475266 (E_RNA) where: Base-Base interactions energy: -560.283 where: short stacking energy: -238.763 Base-Backbone interact. energy: -0.546 local terms energy: -268.646748 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -726.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.120276 (E_RNA) where: Base-Base interactions energy: -468.009 where: short stacking energy: -216.671 Base-Backbone interact. energy: 0.427 local terms energy: -258.537810 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -59.129 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -722.671722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.671722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.671722 (E_RNA) where: Base-Base interactions energy: -487.222 where: short stacking energy: -205.677 Base-Backbone interact. energy: -1.035 local terms energy: -234.413992 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -45.985 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -674.582534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.582534 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.497 local terms energy: -226.984539 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -37.229 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -423.189233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.189233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.189233 (E_RNA) where: Base-Base interactions energy: -236.697 where: short stacking energy: -137.008 Base-Backbone interact. energy: 0.977 local terms energy: -187.468717 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -299.757517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.757517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.757517 (E_RNA) where: Base-Base interactions energy: -110.812 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.106 local terms energy: -188.839501 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -277.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899455 (E_RNA) where: Base-Base interactions energy: -120.683 where: short stacking energy: -67.248 Base-Backbone interact. energy: 0.425 local terms energy: -157.641313 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: 5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -987.997515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.997515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.997515 (E_RNA) where: Base-Base interactions energy: -694.034 where: short stacking energy: -278.616 Base-Backbone interact. energy: -1.412 local terms energy: -292.551086 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -80.364 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -922.408139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.408139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.408139 (E_RNA) where: Base-Base interactions energy: -622.310 where: short stacking energy: -274.288 Base-Backbone interact. energy: -0.748 local terms energy: -299.350547 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -78.880 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -856.630994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.630994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.630994 (E_RNA) where: Base-Base interactions energy: -568.266 where: short stacking energy: -237.602 Base-Backbone interact. energy: -3.637 local terms energy: -284.727702 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -71.757 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -877.815778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.815778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.815778 (E_RNA) where: Base-Base interactions energy: -593.586 where: short stacking energy: -253.795 Base-Backbone interact. energy: -1.273 local terms energy: -282.956946 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -70.522 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -731.432565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.432565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.432565 (E_RNA) where: Base-Base interactions energy: -467.688 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.841 local terms energy: -262.903054 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -736.100721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.100721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.100721 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -202.957 Base-Backbone interact. energy: -1.841 local terms energy: -245.009757 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -700.254133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.254133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.254133 (E_RNA) where: Base-Base interactions energy: -458.588 where: short stacking energy: -199.853 Base-Backbone interact. energy: -1.806 local terms energy: -239.860381 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -416.555057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.555057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.555057 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -116.409 Base-Backbone interact. energy: 6.039 local terms energy: -202.005451 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -297.562387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.562387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.562387 (E_RNA) where: Base-Base interactions energy: -116.991 where: short stacking energy: -72.320 Base-Backbone interact. energy: 2.390 local terms energy: -182.961271 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: 8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -241.301760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.301760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.301760 (E_RNA) where: Base-Base interactions energy: -82.308 where: short stacking energy: -55.647 Base-Backbone interact. energy: -1.007 local terms energy: -157.986527 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: 5.954 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -980.493713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.493713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.493713 (E_RNA) where: Base-Base interactions energy: -670.062 where: short stacking energy: -273.720 Base-Backbone interact. energy: -1.418 local terms energy: -309.013507 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -937.711460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.711460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.711460 (E_RNA) where: Base-Base interactions energy: -635.011 where: short stacking energy: -291.862 Base-Backbone interact. energy: -0.593 local terms energy: -302.107898 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -92.172 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -864.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.171639 (E_RNA) where: Base-Base interactions energy: -577.327 where: short stacking energy: -239.577 Base-Backbone interact. energy: 2.915 local terms energy: -289.759448 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -844.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.837765 (E_RNA) where: Base-Base interactions energy: -582.658 where: short stacking energy: -237.362 Base-Backbone interact. energy: 3.326 local terms energy: -265.506164 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -68.821 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -732.804584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.804584 (E_RNA) where: Base-Base interactions energy: -488.916 where: short stacking energy: -194.821 Base-Backbone interact. energy: -1.533 local terms energy: -242.355979 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -756.501370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.501370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.501370 (E_RNA) where: Base-Base interactions energy: -499.089 where: short stacking energy: -233.053 Base-Backbone interact. energy: -0.963 local terms energy: -256.448890 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -685.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.613832 (E_RNA) where: Base-Base interactions energy: -466.067 where: short stacking energy: -199.161 Base-Backbone interact. energy: -1.480 local terms energy: -218.067766 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -420.515783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.515783 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -117.913 Base-Backbone interact. energy: -1.289 local terms energy: -193.439818 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -299.916347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.916347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916347 (E_RNA) where: Base-Base interactions energy: -152.930 where: short stacking energy: -86.779 Base-Backbone interact. energy: -1.518 local terms energy: -145.468239 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -219.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.995152 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.903 local terms energy: -136.450665 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: 19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -967.245831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.245831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.245831 (E_RNA) where: Base-Base interactions energy: -671.496 where: short stacking energy: -281.234 Base-Backbone interact. energy: 0.817 local terms energy: -296.567407 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -81.642 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -940.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.374858 (E_RNA) where: Base-Base interactions energy: -633.066 where: short stacking energy: -279.192 Base-Backbone interact. energy: -2.396 local terms energy: -304.913296 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -865.517889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.517889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.517889 (E_RNA) where: Base-Base interactions energy: -581.119 where: short stacking energy: -244.802 Base-Backbone interact. energy: -2.758 local terms energy: -281.641552 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -70.677 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -833.804705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.804705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.804705 (E_RNA) where: Base-Base interactions energy: -582.188 where: short stacking energy: -241.184 Base-Backbone interact. energy: -1.219 local terms energy: -250.397796 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -738.482343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.482343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.482343 (E_RNA) where: Base-Base interactions energy: -485.876 where: short stacking energy: -197.512 Base-Backbone interact. energy: -1.303 local terms energy: -251.302716 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -48.374 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -723.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.086742 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -212.073 Base-Backbone interact. energy: -1.405 local terms energy: -233.027827 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -670.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.167968 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -195.383 Base-Backbone interact. energy: -0.054 local terms energy: -212.691970 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.794 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -443.202785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.202785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.202785 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -130.332 Base-Backbone interact. energy: -2.628 local terms energy: -186.638115 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -304.570637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.570637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.570637 (E_RNA) where: Base-Base interactions energy: -118.037 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.994 local terms energy: -185.539743 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -248.242790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.242790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.242790 (E_RNA) where: Base-Base interactions energy: -80.675 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.489 local terms energy: -167.078658 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -993.969900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.969900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.969900 (E_RNA) where: Base-Base interactions energy: -694.803 where: short stacking energy: -275.050 Base-Backbone interact. energy: 1.016 local terms energy: -300.182648 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -83.464 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -924.977148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.977148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.977148 (E_RNA) where: Base-Base interactions energy: -633.833 where: short stacking energy: -265.191 Base-Backbone interact. energy: -0.191 local terms energy: -290.952710 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -857.466212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.466212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.466212 (E_RNA) where: Base-Base interactions energy: -585.436 where: short stacking energy: -252.039 Base-Backbone interact. energy: -2.543 local terms energy: -269.486811 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -829.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.691284 (E_RNA) where: Base-Base interactions energy: -560.044 where: short stacking energy: -233.314 Base-Backbone interact. energy: 2.760 local terms energy: -272.406702 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -66.979 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: 166 Temperature: 1.100000 Total energy: -751.432453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.432453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.432453 (E_RNA) where: Base-Base interactions energy: -492.748 where: short stacking energy: -208.840 Base-Backbone interact. energy: 0.609 local terms energy: -259.293543 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -745.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.461010 (E_RNA) where: Base-Base interactions energy: -482.089 where: short stacking energy: -211.927 Base-Backbone interact. energy: -1.275 local terms energy: -262.096383 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -679.672061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.672061 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -184.377 Base-Backbone interact. energy: 0.424 local terms energy: -229.864666 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -435.319212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.319212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.319212 (E_RNA) where: Base-Base interactions energy: -256.502 where: short stacking energy: -134.921 Base-Backbone interact. energy: -1.600 local terms energy: -177.217916 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -15.352 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -284.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.014491 (E_RNA) where: Base-Base interactions energy: -111.942 where: short stacking energy: -71.011 Base-Backbone interact. energy: -1.514 local terms energy: -170.558088 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: 2.765 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -253.807061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807061 (E_RNA) where: Base-Base interactions energy: -90.891 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.950 local terms energy: -161.966633 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.954 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -991.166896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.166896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.166896 (E_RNA) where: Base-Base interactions energy: -687.961 where: short stacking energy: -286.389 Base-Backbone interact. energy: 0.060 local terms energy: -303.266268 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -79.668 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -927.135316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.135316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.135316 (E_RNA) where: Base-Base interactions energy: -635.736 where: short stacking energy: -272.483 Base-Backbone interact. energy: 0.174 local terms energy: -291.572715 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -84.179 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -850.351889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.351889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.351889 (E_RNA) where: Base-Base interactions energy: -570.311 where: short stacking energy: -218.723 Base-Backbone interact. energy: -0.265 local terms energy: -279.776663 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -59.741 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: 167 Temperature: 1.050000 Total energy: -793.876595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.876595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.876595 (E_RNA) where: Base-Base interactions energy: -548.048 where: short stacking energy: -209.742 Base-Backbone interact. energy: -0.904 local terms energy: -244.924484 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -802.531003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.531003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.531003 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -229.630 Base-Backbone interact. energy: 0.794 local terms energy: -251.783645 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -751.291059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.291059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.291059 (E_RNA) where: Base-Base interactions energy: -499.505 where: short stacking energy: -240.436 Base-Backbone interact. energy: -0.154 local terms energy: -251.632045 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -658.429599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.429599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.429599 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -178.273 Base-Backbone interact. energy: 3.093 local terms energy: -219.016155 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -391.332648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.332648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.332648 (E_RNA) where: Base-Base interactions energy: -222.220 where: short stacking energy: -121.740 Base-Backbone interact. energy: 4.267 local terms energy: -173.379745 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -250.407335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407335 (E_RNA) where: Base-Base interactions energy: -92.397 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.940 local terms energy: -157.069825 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -270.221814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.221814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.221814 (E_RNA) where: Base-Base interactions energy: -101.307 where: short stacking energy: -71.101 Base-Backbone interact. energy: -1.682 local terms energy: -167.232618 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: 1.395 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -983.287245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.287245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.287245 (E_RNA) where: Base-Base interactions energy: -680.452 where: short stacking energy: -275.136 Base-Backbone interact. energy: -2.302 local terms energy: -300.533257 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -79.090 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -919.271673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.271673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.271673 (E_RNA) where: Base-Base interactions energy: -614.835 where: short stacking energy: -276.582 Base-Backbone interact. energy: -0.650 local terms energy: -303.787406 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -84.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -810.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.493090 (E_RNA) where: Base-Base interactions energy: -539.282 where: short stacking energy: -224.315 Base-Backbone interact. energy: -0.614 local terms energy: -270.596491 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -818.382788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.382788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.382788 (E_RNA) where: Base-Base interactions energy: -564.777 where: short stacking energy: -204.626 Base-Backbone interact. energy: 0.970 local terms energy: -254.575565 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -52.234 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -787.705745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.705745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.705745 (E_RNA) where: Base-Base interactions energy: -516.368 where: short stacking energy: -253.825 Base-Backbone interact. energy: -2.103 local terms energy: -269.235045 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -797.051140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.051140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.051140 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -218.735 Base-Backbone interact. energy: 1.254 local terms energy: -260.135577 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -61.396 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -651.554261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.554261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.554261 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.132 local terms energy: -207.937883 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -35.545 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -349.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854552 (E_RNA) where: Base-Base interactions energy: -178.590 where: short stacking energy: -83.801 Base-Backbone interact. energy: 1.012 local terms energy: -172.275969 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -257.908786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.908786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.908786 (E_RNA) where: Base-Base interactions energy: -76.266 where: short stacking energy: -60.470 Base-Backbone interact. energy: -0.909 local terms energy: -180.733327 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: 3.459 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -242.488274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488274 (E_RNA) where: Base-Base interactions energy: -89.728 where: short stacking energy: -67.631 Base-Backbone interact. energy: -1.260 local terms energy: -151.499582 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1002.154457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.154457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.154457 (E_RNA) where: Base-Base interactions energy: -714.924 where: short stacking energy: -287.685 Base-Backbone interact. energy: -1.043 local terms energy: -286.186941 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -82.011 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -952.191603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.191603 (E_RNA) where: Base-Base interactions energy: -647.621 where: short stacking energy: -282.840 Base-Backbone interact. energy: 0.819 local terms energy: -305.389917 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -790.372819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.372819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.372819 (E_RNA) where: Base-Base interactions energy: -539.916 where: short stacking energy: -219.255 Base-Backbone interact. energy: -2.118 local terms energy: -248.338827 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -52.677 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -784.700151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.700151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.700151 (E_RNA) where: Base-Base interactions energy: -540.488 where: short stacking energy: -221.472 Base-Backbone interact. energy: -0.589 local terms energy: -243.623135 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -747.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.874730 (E_RNA) where: Base-Base interactions energy: -494.919 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.328 local terms energy: -252.628287 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -790.028594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.028594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.028594 (E_RNA) where: Base-Base interactions energy: -516.135 where: short stacking energy: -208.698 Base-Backbone interact. energy: -1.728 local terms energy: -272.165175 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -677.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.929215 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -207.164 Base-Backbone interact. energy: -0.638 local terms energy: -245.373428 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -56.674 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -335.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.683804 (E_RNA) where: Base-Base interactions energy: -162.441 where: short stacking energy: -98.055 Base-Backbone interact. energy: -1.149 local terms energy: -172.093569 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -264.345783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.345783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.345783 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -94.218 Base-Backbone interact. energy: -0.143 local terms energy: -166.619472 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.839 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -256.981839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.981839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.981839 (E_RNA) where: Base-Base interactions energy: -88.405 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.015 local terms energy: -168.562507 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -995.718050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.718050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.718050 (E_RNA) where: Base-Base interactions energy: -684.501 where: short stacking energy: -279.921 Base-Backbone interact. energy: -2.211 local terms energy: -309.005953 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -86.705 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -935.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.180521 (E_RNA) where: Base-Base interactions energy: -628.737 where: short stacking energy: -274.871 Base-Backbone interact. energy: 0.412 local terms energy: -306.855692 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -89.143 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -831.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.837047 (E_RNA) where: Base-Base interactions energy: -563.936 where: short stacking energy: -234.110 Base-Backbone interact. energy: -0.973 local terms energy: -266.927799 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -60.053 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -767.031882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.031882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.031882 (E_RNA) where: Base-Base interactions energy: -501.577 where: short stacking energy: -202.783 Base-Backbone interact. energy: -2.007 local terms energy: -263.448077 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -791.635714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.635714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.635714 (E_RNA) where: Base-Base interactions energy: -543.475 where: short stacking energy: -210.243 Base-Backbone interact. energy: 0.747 local terms energy: -248.907937 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -56.366 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -724.291701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.291701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.291701 (E_RNA) where: Base-Base interactions energy: -481.639 where: short stacking energy: -212.775 Base-Backbone interact. energy: -0.549 local terms energy: -242.104030 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -62.433 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -652.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.538570 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -167.494 Base-Backbone interact. energy: 0.461 local terms energy: -221.024500 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -38.443 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -358.793378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793378 (E_RNA) where: Base-Base interactions energy: -195.178 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.872 local terms energy: -162.743989 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -286.627888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627888 (E_RNA) where: Base-Base interactions energy: -117.137 where: short stacking energy: -85.338 Base-Backbone interact. energy: -1.605 local terms energy: -167.885677 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: 5.956 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -233.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.176377 (E_RNA) where: Base-Base interactions energy: -87.535 where: short stacking energy: -74.407 Base-Backbone interact. energy: 0.200 local terms energy: -145.842042 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: 7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -992.359777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.359777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.359777 (E_RNA) where: Base-Base interactions energy: -674.657 where: short stacking energy: -287.691 Base-Backbone interact. energy: -2.037 local terms energy: -315.665606 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -82.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -943.430112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.430112 (E_RNA) where: Base-Base interactions energy: -630.729 where: short stacking energy: -275.458 Base-Backbone interact. energy: -2.615 local terms energy: -310.085754 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -93.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -855.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.203481 (E_RNA) where: Base-Base interactions energy: -582.912 where: short stacking energy: -232.213 Base-Backbone interact. energy: -1.238 local terms energy: -271.053649 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -64.715 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -819.148903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.148903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.148903 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -225.958 Base-Backbone interact. energy: 0.324 local terms energy: -276.849158 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -65.214 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -778.690284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.690284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.690284 (E_RNA) where: Base-Base interactions energy: -546.187 where: short stacking energy: -224.852 Base-Backbone interact. energy: 0.213 local terms energy: -232.716236 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -749.249693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.249693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.249693 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -238.345 Base-Backbone interact. energy: -0.307 local terms energy: -266.338696 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -626.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.328769 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -172.021 Base-Backbone interact. energy: 2.183 local terms energy: -221.104132 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -358.149819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149819 (E_RNA) where: Base-Base interactions energy: -180.921 where: short stacking energy: -100.313 Base-Backbone interact. energy: -1.162 local terms energy: -176.067493 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -19.635 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -281.546060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.546060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.546060 (E_RNA) where: Base-Base interactions energy: -117.409 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.278 local terms energy: -163.859445 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -22.398 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -230.346627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.346627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.346627 (E_RNA) where: Base-Base interactions energy: -94.115 where: short stacking energy: -62.353 Base-Backbone interact. energy: 1.537 local terms energy: -137.768782 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -32.955 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -968.421537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.421537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.421537 (E_RNA) where: Base-Base interactions energy: -666.636 where: short stacking energy: -277.544 Base-Backbone interact. energy: -1.124 local terms energy: -300.660583 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -937.277415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.277415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.277415 (E_RNA) where: Base-Base interactions energy: -640.002 where: short stacking energy: -275.650 Base-Backbone interact. energy: -1.307 local terms energy: -295.967901 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -843.650759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.650759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.650759 (E_RNA) where: Base-Base interactions energy: -562.623 where: short stacking energy: -259.411 Base-Backbone interact. energy: -0.803 local terms energy: -280.225620 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -835.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.578579 (E_RNA) where: Base-Base interactions energy: -554.879 where: short stacking energy: -235.527 Base-Backbone interact. energy: -0.874 local terms energy: -279.825473 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -806.514297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.514297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.514297 (E_RNA) where: Base-Base interactions energy: -534.648 where: short stacking energy: -254.312 Base-Backbone interact. energy: -0.597 local terms energy: -271.269979 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -708.682897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.682897 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.736 local terms energy: -236.093625 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -33.416 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -636.955589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.955589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.955589 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -174.820 Base-Backbone interact. energy: -2.624 local terms energy: -229.672308 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -384.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524693 (E_RNA) where: Base-Base interactions energy: -210.339 where: short stacking energy: -114.211 Base-Backbone interact. energy: 0.433 local terms energy: -174.618850 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -10.836 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -312.131426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.131426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.131426 (E_RNA) where: Base-Base interactions energy: -135.574 where: short stacking energy: -95.879 Base-Backbone interact. energy: 0.965 local terms energy: -177.522439 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -238.493763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.493763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.493763 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -59.459 Base-Backbone interact. energy: -0.711 local terms energy: -177.111757 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -984.665038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.665038 (E_RNA) where: Base-Base interactions energy: -670.697 where: short stacking energy: -283.156 Base-Backbone interact. energy: -1.579 local terms energy: -312.389063 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -919.683952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.683952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.683952 (E_RNA) where: Base-Base interactions energy: -624.221 where: short stacking energy: -267.164 Base-Backbone interact. energy: -0.939 local terms energy: -294.524520 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -82.597 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -852.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.288921 (E_RNA) where: Base-Base interactions energy: -570.736 where: short stacking energy: -238.068 Base-Backbone interact. energy: -0.394 local terms energy: -281.159152 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -66.979 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -827.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.902925 (E_RNA) where: Base-Base interactions energy: -552.476 where: short stacking energy: -245.857 Base-Backbone interact. energy: -1.127 local terms energy: -274.300764 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -822.748962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.748962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.748962 (E_RNA) where: Base-Base interactions energy: -561.348 where: short stacking energy: -233.061 Base-Backbone interact. energy: -0.855 local terms energy: -260.546659 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -64.717 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -712.105942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.105942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.105942 (E_RNA) where: Base-Base interactions energy: -468.714 where: short stacking energy: -187.083 Base-Backbone interact. energy: -1.074 local terms energy: -242.317510 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -44.124 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -663.316999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.316999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.316999 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -195.610 Base-Backbone interact. energy: 0.887 local terms energy: -243.049456 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -55.715 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -331.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.840114 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -75.480 Base-Backbone interact. energy: -2.901 local terms energy: -175.336251 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -339.376996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.376996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.376996 (E_RNA) where: Base-Base interactions energy: -160.542 where: short stacking energy: -85.555 Base-Backbone interact. energy: -1.587 local terms energy: -177.247564 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -260.506608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.506608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.506608 (E_RNA) where: Base-Base interactions energy: -98.146 where: short stacking energy: -68.526 Base-Backbone interact. energy: -1.118 local terms energy: -161.243096 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: 11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -975.260960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.260960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.260960 (E_RNA) where: Base-Base interactions energy: -660.721 where: short stacking energy: -270.683 Base-Backbone interact. energy: -3.213 local terms energy: -311.326816 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -80.344 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -928.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.189428 (E_RNA) where: Base-Base interactions energy: -618.676 where: short stacking energy: -276.860 Base-Backbone interact. energy: -0.639 local terms energy: -308.874817 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -85.060 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -865.161513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.161513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.161513 (E_RNA) where: Base-Base interactions energy: -571.337 where: short stacking energy: -229.602 Base-Backbone interact. energy: 0.033 local terms energy: -293.857782 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -61.605 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -71.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -801.159747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.159747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.159747 (E_RNA) where: Base-Base interactions energy: -528.870 where: short stacking energy: -235.896 Base-Backbone interact. energy: -0.833 local terms energy: -271.456261 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -813.321136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.321136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.321136 (E_RNA) where: Base-Base interactions energy: -539.754 where: short stacking energy: -241.880 Base-Backbone interact. energy: -0.826 local terms energy: -272.741921 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -70.130 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -727.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.597005 (E_RNA) where: Base-Base interactions energy: -475.869 where: short stacking energy: -210.063 Base-Backbone interact. energy: -1.542 local terms energy: -250.186509 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -57.818 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -683.202638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.202638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.202638 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -176.031 Base-Backbone interact. energy: 1.160 local terms energy: -235.200645 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -321.199508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.199508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.199508 (E_RNA) where: Base-Base interactions energy: -138.250 where: short stacking energy: -92.808 Base-Backbone interact. energy: 0.635 local terms energy: -183.584705 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -4.402 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -329.903619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.903619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.903619 (E_RNA) where: Base-Base interactions energy: -163.296 where: short stacking energy: -90.812 Base-Backbone interact. energy: -2.132 local terms energy: -164.475782 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -251.811869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.811869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.811869 (E_RNA) where: Base-Base interactions energy: -95.346 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.746 local terms energy: -155.719343 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: 13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -974.203721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.203721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.203721 (E_RNA) where: Base-Base interactions energy: -681.602 where: short stacking energy: -275.615 Base-Backbone interact. energy: -1.739 local terms energy: -290.862493 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -933.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.742138 (E_RNA) where: Base-Base interactions energy: -626.708 where: short stacking energy: -277.543 Base-Backbone interact. energy: 0.245 local terms energy: -307.279580 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -88.203 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -853.269204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.269204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.269204 (E_RNA) where: Base-Base interactions energy: -594.773 where: short stacking energy: -246.876 Base-Backbone interact. energy: -1.613 local terms energy: -256.883726 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -819.088461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.088461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.088461 (E_RNA) where: Base-Base interactions energy: -546.335 where: short stacking energy: -228.232 Base-Backbone interact. energy: -1.221 local terms energy: -271.532269 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -69.769 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -811.386046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.386046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.386046 (E_RNA) where: Base-Base interactions energy: -532.949 where: short stacking energy: -248.936 Base-Backbone interact. energy: 0.649 local terms energy: -279.086350 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -73.688 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -687.524359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.524359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.524359 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -201.072 Base-Backbone interact. energy: 1.567 local terms energy: -244.289647 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -659.169001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.169001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.169001 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -191.734 Base-Backbone interact. energy: 0.140 local terms energy: -211.461130 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -288.490007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.490007 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -80.000 Base-Backbone interact. energy: -3.484 local terms energy: -161.322683 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: 4.567 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -263.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.507516 (E_RNA) where: Base-Base interactions energy: -117.139 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.217 local terms energy: -146.151363 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: 7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -234.387217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.387217 (E_RNA) where: Base-Base interactions energy: -100.459 where: short stacking energy: -76.288 Base-Backbone interact. energy: 1.279 local terms energy: -135.207160 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: 10.044 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -967.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.601006 (E_RNA) where: Base-Base interactions energy: -673.329 where: short stacking energy: -267.081 Base-Backbone interact. energy: -1.685 local terms energy: -292.586681 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -80.151 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -916.351949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.351949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.351949 (E_RNA) where: Base-Base interactions energy: -613.407 where: short stacking energy: -267.925 Base-Backbone interact. energy: -1.032 local terms energy: -301.912860 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -828.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.142508 (E_RNA) where: Base-Base interactions energy: -563.442 where: short stacking energy: -231.504 Base-Backbone interact. energy: -0.837 local terms energy: -263.863878 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -801.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.237691 (E_RNA) where: Base-Base interactions energy: -530.127 where: short stacking energy: -212.466 Base-Backbone interact. energy: -1.285 local terms energy: -269.825769 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -773.106285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.106285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.106285 (E_RNA) where: Base-Base interactions energy: -508.327 where: short stacking energy: -232.306 Base-Backbone interact. energy: 1.837 local terms energy: -266.616689 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -70.818 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -698.565116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.565116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.565116 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -196.517 Base-Backbone interact. energy: 0.099 local terms energy: -257.948767 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -637.184136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.184136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184136 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -179.774 Base-Backbone interact. energy: -0.453 local terms energy: -211.601400 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -43.507 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -271.571984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.571984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.571984 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.670 local terms energy: -163.009954 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: 10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -248.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137795 (E_RNA) where: Base-Base interactions energy: -108.264 where: short stacking energy: -81.660 Base-Backbone interact. energy: 0.530 local terms energy: -140.403973 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: 7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -258.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.423516 (E_RNA) where: Base-Base interactions energy: -118.507 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.000 local terms energy: -139.915825 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -0.905 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -977.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.022159 (E_RNA) where: Base-Base interactions energy: -677.106 where: short stacking energy: -290.780 Base-Backbone interact. energy: -1.876 local terms energy: -298.040420 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -79.457 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -941.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.468916 (E_RNA) where: Base-Base interactions energy: -647.865 where: short stacking energy: -272.446 Base-Backbone interact. energy: -0.805 local terms energy: -292.798689 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -874.820175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.820175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.820175 (E_RNA) where: Base-Base interactions energy: -585.268 where: short stacking energy: -244.357 Base-Backbone interact. energy: -2.306 local terms energy: -287.245831 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -825.618466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.618466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.618466 (E_RNA) where: Base-Base interactions energy: -543.256 where: short stacking energy: -244.266 Base-Backbone interact. energy: 0.988 local terms energy: -283.349809 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -816.105538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.105538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.105538 (E_RNA) where: Base-Base interactions energy: -548.895 where: short stacking energy: -250.565 Base-Backbone interact. energy: 0.519 local terms energy: -267.728953 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -682.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.553292 (E_RNA) where: Base-Base interactions energy: -454.108 where: short stacking energy: -210.060 Base-Backbone interact. energy: 0.653 local terms energy: -229.098568 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -635.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.604174 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -178.658 Base-Backbone interact. energy: 1.979 local terms energy: -208.187619 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -269.222816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.222816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.222816 (E_RNA) where: Base-Base interactions energy: -96.101 where: short stacking energy: -89.094 Base-Backbone interact. energy: 0.136 local terms energy: -173.258163 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -248.418637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.418637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.418637 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -68.174 Base-Backbone interact. energy: 0.672 local terms energy: -157.978160 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: 4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -256.399609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.399609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.399609 (E_RNA) where: Base-Base interactions energy: -98.462 where: short stacking energy: -68.790 Base-Backbone interact. energy: 0.768 local terms energy: -158.706268 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -950.775884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.775884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.775884 (E_RNA) where: Base-Base interactions energy: -637.543 where: short stacking energy: -281.900 Base-Backbone interact. energy: -0.716 local terms energy: -312.517212 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -90.983 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -960.195213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.195213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.195213 (E_RNA) where: Base-Base interactions energy: -671.126 where: short stacking energy: -265.100 Base-Backbone interact. energy: -2.088 local terms energy: -286.981074 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -856.660527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.660527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.660527 (E_RNA) where: Base-Base interactions energy: -571.970 where: short stacking energy: -252.814 Base-Backbone interact. energy: -0.877 local terms energy: -283.813874 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -810.612055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.612055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.612055 (E_RNA) where: Base-Base interactions energy: -540.054 where: short stacking energy: -234.947 Base-Backbone interact. energy: 2.209 local terms energy: -272.767327 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -62.452 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: 178 Temperature: 1.100000 Total energy: -794.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.710976 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -210.718 Base-Backbone interact. energy: 1.349 local terms energy: -257.855067 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -57.621 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -678.427883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.427883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427883 (E_RNA) where: Base-Base interactions energy: -448.215 where: short stacking energy: -204.908 Base-Backbone interact. energy: 2.907 local terms energy: -233.119381 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -601.807179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807179 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.773 local terms energy: -212.595156 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -293.431085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.431085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.431085 (E_RNA) where: Base-Base interactions energy: -126.590 where: short stacking energy: -95.024 Base-Backbone interact. energy: -1.299 local terms energy: -165.541321 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -4.415 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -302.822419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.822419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822419 (E_RNA) where: Base-Base interactions energy: -120.362 where: short stacking energy: -101.150 Base-Backbone interact. energy: -2.316 local terms energy: -180.145190 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -298.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.625269 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.326 local terms energy: -145.142948 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -955.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.995515 (E_RNA) where: Base-Base interactions energy: -641.405 where: short stacking energy: -273.665 Base-Backbone interact. energy: -0.953 local terms energy: -313.637530 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -85.764 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -962.389729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.389729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.389729 (E_RNA) where: Base-Base interactions energy: -649.830 where: short stacking energy: -268.640 Base-Backbone interact. energy: -1.253 local terms energy: -311.306695 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -853.302752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.302752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.302752 (E_RNA) where: Base-Base interactions energy: -573.655 where: short stacking energy: -263.142 Base-Backbone interact. energy: -1.681 local terms energy: -277.966697 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -845.960422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.960422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.960422 (E_RNA) where: Base-Base interactions energy: -570.553 where: short stacking energy: -254.656 Base-Backbone interact. energy: -1.524 local terms energy: -273.883106 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -813.313725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.313725 (E_RNA) where: Base-Base interactions energy: -568.837 where: short stacking energy: -217.813 Base-Backbone interact. energy: 1.680 local terms energy: -246.157467 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -698.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.384745 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -190.403 Base-Backbone interact. energy: -0.632 local terms energy: -253.841113 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -586.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218655 (E_RNA) where: Base-Base interactions energy: -363.646 where: short stacking energy: -152.235 Base-Backbone interact. energy: -1.106 local terms energy: -221.465929 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -349.549079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.549079 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -114.481 Base-Backbone interact. energy: 2.587 local terms energy: -185.120869 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -268.160615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.160615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160615 (E_RNA) where: Base-Base interactions energy: -90.372 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.368 local terms energy: -177.420704 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -340.411172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.411172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.411172 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -89.663 Base-Backbone interact. energy: 3.708 local terms energy: -169.680202 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -973.590748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.590748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.590748 (E_RNA) where: Base-Base interactions energy: -693.716 where: short stacking energy: -281.357 Base-Backbone interact. energy: -3.222 local terms energy: -276.653087 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -922.580684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.580684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.580684 (E_RNA) where: Base-Base interactions energy: -625.442 where: short stacking energy: -274.665 Base-Backbone interact. energy: -1.042 local terms energy: -296.096136 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -80.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -843.127405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.127405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.127405 (E_RNA) where: Base-Base interactions energy: -555.298 where: short stacking energy: -241.479 Base-Backbone interact. energy: 2.373 local terms energy: -290.202443 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -814.211055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.211055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.211055 (E_RNA) where: Base-Base interactions energy: -551.814 where: short stacking energy: -224.064 Base-Backbone interact. energy: -1.733 local terms energy: -260.663519 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -58.845 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -781.451623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.451623 (E_RNA) where: Base-Base interactions energy: -533.205 where: short stacking energy: -219.354 Base-Backbone interact. energy: -0.205 local terms energy: -248.041601 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -669.373935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.373935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.373935 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -204.769 Base-Backbone interact. energy: -0.230 local terms energy: -237.163415 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -574.426976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426976 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.451 local terms energy: -225.956605 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -37.140 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -364.617662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.617662 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -111.687 Base-Backbone interact. energy: -2.461 local terms energy: -168.236366 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -348.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.852854 (E_RNA) where: Base-Base interactions energy: -182.558 where: short stacking energy: -92.998 Base-Backbone interact. energy: 2.969 local terms energy: -169.263845 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -0.374 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -254.861099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.861099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.861099 (E_RNA) where: Base-Base interactions energy: -91.213 where: short stacking energy: -76.685 Base-Backbone interact. energy: 5.757 local terms energy: -169.405256 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -948.882609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.882609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.882609 (E_RNA) where: Base-Base interactions energy: -652.291 where: short stacking energy: -283.917 Base-Backbone interact. energy: 0.162 local terms energy: -296.753814 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -920.243195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.243195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.243195 (E_RNA) where: Base-Base interactions energy: -624.121 where: short stacking energy: -275.744 Base-Backbone interact. energy: 0.181 local terms energy: -296.303676 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -81.474 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -866.371672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.371672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.371672 (E_RNA) where: Base-Base interactions energy: -580.875 where: short stacking energy: -260.162 Base-Backbone interact. energy: -0.028 local terms energy: -285.469338 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -81.933 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -822.350623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.350623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.350623 (E_RNA) where: Base-Base interactions energy: -560.625 where: short stacking energy: -230.601 Base-Backbone interact. energy: -2.038 local terms energy: -259.687561 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -72.374 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -814.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.216772 (E_RNA) where: Base-Base interactions energy: -538.280 where: short stacking energy: -212.436 Base-Backbone interact. energy: -2.921 local terms energy: -273.015395 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -624.962218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.962218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.962218 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.082 local terms energy: -228.788418 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -43.028 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -638.344609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.344609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.344609 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.431 local terms energy: -215.419225 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -352.641914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.641914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.641914 (E_RNA) where: Base-Base interactions energy: -180.516 where: short stacking energy: -107.680 Base-Backbone interact. energy: -1.542 local terms energy: -170.583976 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -353.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393240 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -114.817 Base-Backbone interact. energy: 3.544 local terms energy: -181.254047 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -312.196882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.196882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.196882 (E_RNA) where: Base-Base interactions energy: -136.684 where: short stacking energy: -102.975 Base-Backbone interact. energy: -1.999 local terms energy: -173.513278 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -977.189071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.189071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.189071 (E_RNA) where: Base-Base interactions energy: -669.125 where: short stacking energy: -270.710 Base-Backbone interact. energy: -1.849 local terms energy: -306.215437 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -913.282813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.282813 (E_RNA) where: Base-Base interactions energy: -615.048 where: short stacking energy: -277.364 Base-Backbone interact. energy: 0.471 local terms energy: -298.706309 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -847.302899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.302899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.302899 (E_RNA) where: Base-Base interactions energy: -572.123 where: short stacking energy: -239.029 Base-Backbone interact. energy: -1.318 local terms energy: -273.861924 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -871.903980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.903980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.903980 (E_RNA) where: Base-Base interactions energy: -593.687 where: short stacking energy: -268.592 Base-Backbone interact. energy: 0.624 local terms energy: -278.841356 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -81.485 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -813.429040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.429040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.429040 (E_RNA) where: Base-Base interactions energy: -549.007 where: short stacking energy: -234.030 Base-Backbone interact. energy: 2.052 local terms energy: -266.474039 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -611.035132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035132 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -173.219 Base-Backbone interact. energy: -1.052 local terms energy: -236.010969 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -641.134609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.134609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134609 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -192.613 Base-Backbone interact. energy: 0.051 local terms energy: -239.631771 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -353.750141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.750141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750141 (E_RNA) where: Base-Base interactions energy: -168.729 where: short stacking energy: -103.761 Base-Backbone interact. energy: -1.434 local terms energy: -183.587016 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -260.563581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.563581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.563581 (E_RNA) where: Base-Base interactions energy: -105.343 where: short stacking energy: -71.978 Base-Backbone interact. energy: 1.196 local terms energy: -156.416027 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -336.686077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686077 (E_RNA) where: Base-Base interactions energy: -161.546 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.129 local terms energy: -175.011321 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -975.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.600252 (E_RNA) where: Base-Base interactions energy: -678.992 where: short stacking energy: -275.750 Base-Backbone interact. energy: -2.786 local terms energy: -293.822739 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -883.838696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.838696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.838696 (E_RNA) where: Base-Base interactions energy: -596.452 where: short stacking energy: -271.835 Base-Backbone interact. energy: -0.698 local terms energy: -286.688812 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -79.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -863.585730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.585730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.585730 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -250.037 Base-Backbone interact. energy: 0.144 local terms energy: -267.324688 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -884.171063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.171063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.171063 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -278.492 Base-Backbone interact. energy: -1.552 local terms energy: -301.865119 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -83.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -840.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.494080 (E_RNA) where: Base-Base interactions energy: -569.496 where: short stacking energy: -236.136 Base-Backbone interact. energy: -1.535 local terms energy: -269.463275 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -70.025 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -675.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.025770 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -202.091 Base-Backbone interact. energy: -0.595 local terms energy: -246.499733 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -610.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136792 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -155.505 Base-Backbone interact. energy: -1.043 local terms energy: -225.110351 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -38.453 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -390.824770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824770 (E_RNA) where: Base-Base interactions energy: -210.867 where: short stacking energy: -109.684 Base-Backbone interact. energy: 0.969 local terms energy: -180.926739 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -263.708819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.708819 (E_RNA) where: Base-Base interactions energy: -82.556 where: short stacking energy: -70.178 Base-Backbone interact. energy: 2.034 local terms energy: -183.186336 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -324.892239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.892239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892239 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -91.411 Base-Backbone interact. energy: -1.210 local terms energy: -168.261894 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -971.433142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.433142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.433142 (E_RNA) where: Base-Base interactions energy: -681.601 where: short stacking energy: -277.377 Base-Backbone interact. energy: -2.112 local terms energy: -287.719950 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -893.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.351436 (E_RNA) where: Base-Base interactions energy: -603.140 where: short stacking energy: -267.121 Base-Backbone interact. energy: 1.362 local terms energy: -291.574113 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -827.658192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.658192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.658192 (E_RNA) where: Base-Base interactions energy: -557.895 where: short stacking energy: -231.022 Base-Backbone interact. energy: 0.735 local terms energy: -270.498077 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -61.193 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: 184 Temperature: 1.050000 Total energy: -872.597475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.597475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.597475 (E_RNA) where: Base-Base interactions energy: -578.605 where: short stacking energy: -262.942 Base-Backbone interact. energy: -0.178 local terms energy: -293.813870 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -818.091730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.091730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.091730 (E_RNA) where: Base-Base interactions energy: -572.027 where: short stacking energy: -230.274 Base-Backbone interact. energy: -0.561 local terms energy: -245.503935 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -671.591019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.591019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.591019 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -187.259 Base-Backbone interact. energy: -2.417 local terms energy: -232.747686 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -48.232 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -586.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805793 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.012 local terms energy: -209.086472 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -29.621 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -443.988201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.988201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.988201 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.397 local terms energy: -205.620023 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -22.484 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -336.817259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.817259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817259 (E_RNA) where: Base-Base interactions energy: -180.284 where: short stacking energy: -96.307 Base-Backbone interact. energy: 0.389 local terms energy: -156.922371 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -4.713 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -247.610013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.610013 (E_RNA) where: Base-Base interactions energy: -94.112 where: short stacking energy: -67.580 Base-Backbone interact. energy: 1.564 local terms energy: -155.061514 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -990.414310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.414310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.414310 (E_RNA) where: Base-Base interactions energy: -678.040 where: short stacking energy: -280.175 Base-Backbone interact. energy: -1.009 local terms energy: -311.364869 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -82.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -920.120556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.120556 (E_RNA) where: Base-Base interactions energy: -606.904 where: short stacking energy: -263.872 Base-Backbone interact. energy: -1.642 local terms energy: -311.574383 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -825.584974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.584974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.584974 (E_RNA) where: Base-Base interactions energy: -566.021 where: short stacking energy: -231.565 Base-Backbone interact. energy: 0.136 local terms energy: -259.699812 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -854.587158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.587158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.587158 (E_RNA) where: Base-Base interactions energy: -589.786 where: short stacking energy: -240.956 Base-Backbone interact. energy: -0.257 local terms energy: -264.544326 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -65.106 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -864.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.950271 (E_RNA) where: Base-Base interactions energy: -570.769 where: short stacking energy: -265.695 Base-Backbone interact. energy: -0.686 local terms energy: -293.495300 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -82.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -603.103426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103426 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -163.831 Base-Backbone interact. energy: -2.804 local terms energy: -240.224076 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -41.804 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -644.524534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.524534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.524534 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -193.638 Base-Backbone interact. energy: -0.254 local terms energy: -228.851874 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -404.122097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.122097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.122097 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -125.641 Base-Backbone interact. energy: -0.572 local terms energy: -191.004648 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.329 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -410.947010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.947010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.947010 (E_RNA) where: Base-Base interactions energy: -230.003 where: short stacking energy: -120.598 Base-Backbone interact. energy: -1.506 local terms energy: -179.438215 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -248.734424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.734424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.734424 (E_RNA) where: Base-Base interactions energy: -80.932 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.093 local terms energy: -167.709550 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: 8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -985.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.168821 (E_RNA) where: Base-Base interactions energy: -676.378 where: short stacking energy: -279.415 Base-Backbone interact. energy: -2.162 local terms energy: -306.628525 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -889.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.402142 (E_RNA) where: Base-Base interactions energy: -604.457 where: short stacking energy: -257.590 Base-Backbone interact. energy: -1.243 local terms energy: -283.702627 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -885.955887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.955887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.955887 (E_RNA) where: Base-Base interactions energy: -601.617 where: short stacking energy: -253.356 Base-Backbone interact. energy: -2.059 local terms energy: -282.280590 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -72.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -801.022990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.022990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.022990 (E_RNA) where: Base-Base interactions energy: -559.274 where: short stacking energy: -210.738 Base-Backbone interact. energy: -1.832 local terms energy: -239.916928 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -51.204 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -830.160867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.160867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.160867 (E_RNA) where: Base-Base interactions energy: -552.174 where: short stacking energy: -252.091 Base-Backbone interact. energy: -1.609 local terms energy: -276.377910 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -638.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.090162 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -185.131 Base-Backbone interact. energy: -0.198 local terms energy: -217.316266 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -42.376 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -616.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.732367 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -177.137 Base-Backbone interact. energy: -0.054 local terms energy: -214.937861 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -388.571033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.571033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.571033 (E_RNA) where: Base-Base interactions energy: -181.905 where: short stacking energy: -106.922 Base-Backbone interact. energy: -1.276 local terms energy: -205.390428 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -402.332999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.332999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.332999 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.267 local terms energy: -184.291419 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -10.627 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -246.325106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.325106 (E_RNA) where: Base-Base interactions energy: -88.410 where: short stacking energy: -47.100 Base-Backbone interact. energy: 0.378 local terms energy: -158.293694 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: 19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -968.526144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.526144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.526144 (E_RNA) where: Base-Base interactions energy: -660.124 where: short stacking energy: -286.165 Base-Backbone interact. energy: -0.504 local terms energy: -307.898664 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -86.416 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -900.526426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.526426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.526426 (E_RNA) where: Base-Base interactions energy: -606.492 where: short stacking energy: -260.581 Base-Backbone interact. energy: -1.056 local terms energy: -292.979227 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -78.117 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -870.399671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.399671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.399671 (E_RNA) where: Base-Base interactions energy: -606.802 where: short stacking energy: -248.852 Base-Backbone interact. energy: -1.136 local terms energy: -262.462055 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -66.656 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -858.946280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.946280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.946280 (E_RNA) where: Base-Base interactions energy: -564.022 where: short stacking energy: -248.145 Base-Backbone interact. energy: -1.493 local terms energy: -293.431352 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -81.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -761.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.731903 (E_RNA) where: Base-Base interactions energy: -497.300 where: short stacking energy: -203.816 Base-Backbone interact. energy: 0.081 local terms energy: -264.512534 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -657.408829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.408829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.408829 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -192.986 Base-Backbone interact. energy: -1.338 local terms energy: -229.389551 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -616.052217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.052217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.052217 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -158.166 Base-Backbone interact. energy: -3.558 local terms energy: -216.067746 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -451.908530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.908530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908530 (E_RNA) where: Base-Base interactions energy: -255.341 where: short stacking energy: -111.760 Base-Backbone interact. energy: -2.008 local terms energy: -194.559484 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -6.142 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -350.669097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.669097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.669097 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -91.019 Base-Backbone interact. energy: 1.534 local terms energy: -176.973025 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -239.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.846664 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -52.605 Base-Backbone interact. energy: -1.496 local terms energy: -173.887917 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: 7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -976.680811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.680811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.680811 (E_RNA) where: Base-Base interactions energy: -678.850 where: short stacking energy: -282.468 Base-Backbone interact. energy: -0.232 local terms energy: -297.599328 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -907.316691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.316691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.316691 (E_RNA) where: Base-Base interactions energy: -612.805 where: short stacking energy: -278.534 Base-Backbone interact. energy: 0.042 local terms energy: -294.553525 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -888.952159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.952159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.952159 (E_RNA) where: Base-Base interactions energy: -592.514 where: short stacking energy: -243.472 Base-Backbone interact. energy: -2.378 local terms energy: -294.060004 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -76.996 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -845.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.036328 (E_RNA) where: Base-Base interactions energy: -549.118 where: short stacking energy: -258.405 Base-Backbone interact. energy: 1.860 local terms energy: -297.778400 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -78.106 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -791.231165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.231165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.231165 (E_RNA) where: Base-Base interactions energy: -522.781 where: short stacking energy: -228.067 Base-Backbone interact. energy: -0.890 local terms energy: -267.560360 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -651.266669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.266669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266669 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -196.064 Base-Backbone interact. energy: -0.606 local terms energy: -233.843523 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -616.214828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.214828 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -179.022 Base-Backbone interact. energy: -0.606 local terms energy: -215.443167 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -26.350 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -435.368011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.368011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.368011 (E_RNA) where: Base-Base interactions energy: -245.402 where: short stacking energy: -120.619 Base-Backbone interact. energy: -1.766 local terms energy: -188.199748 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -14.987 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -388.921879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.921879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921879 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -115.564 Base-Backbone interact. energy: 0.238 local terms energy: -174.645627 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -237.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.882996 (E_RNA) where: Base-Base interactions energy: -79.270 where: short stacking energy: -59.349 Base-Backbone interact. energy: 1.442 local terms energy: -160.054526 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -969.883144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.883144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.883144 (E_RNA) where: Base-Base interactions energy: -665.085 where: short stacking energy: -267.578 Base-Backbone interact. energy: -1.773 local terms energy: -303.025308 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -901.710954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.710954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.710954 (E_RNA) where: Base-Base interactions energy: -607.710 where: short stacking energy: -257.890 Base-Backbone interact. energy: -1.371 local terms energy: -292.629501 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -869.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.144345 (E_RNA) where: Base-Base interactions energy: -570.302 where: short stacking energy: -246.916 Base-Backbone interact. energy: -1.993 local terms energy: -296.849852 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -854.211424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.211424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.211424 (E_RNA) where: Base-Base interactions energy: -562.813 where: short stacking energy: -270.535 Base-Backbone interact. energy: -0.699 local terms energy: -290.698954 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -83.380 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -767.940687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.940687 (E_RNA) where: Base-Base interactions energy: -521.323 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.664 local terms energy: -245.953977 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -51.442 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -673.323569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.323569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.323569 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -206.327 Base-Backbone interact. energy: 0.418 local terms energy: -245.918034 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -632.547019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.547019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547019 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -199.150 Base-Backbone interact. energy: -0.337 local terms energy: -210.299328 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -436.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240144 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -138.438 Base-Backbone interact. energy: -1.153 local terms energy: -198.623195 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -357.024139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.024139 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -93.508 Base-Backbone interact. energy: 2.592 local terms energy: -168.794842 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -258.659941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.659941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.659941 (E_RNA) where: Base-Base interactions energy: -111.689 where: short stacking energy: -84.198 Base-Backbone interact. energy: 1.286 local terms energy: -148.256969 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: 0.882 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -981.636603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.636603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.636603 (E_RNA) where: Base-Base interactions energy: -688.782 where: short stacking energy: -295.558 Base-Backbone interact. energy: -1.457 local terms energy: -291.398003 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -85.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -896.807806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.807806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.807806 (E_RNA) where: Base-Base interactions energy: -585.976 where: short stacking energy: -271.843 Base-Backbone interact. energy: -1.349 local terms energy: -309.483101 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -81.533 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -892.710940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.710940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.710940 (E_RNA) where: Base-Base interactions energy: -611.802 where: short stacking energy: -238.986 Base-Backbone interact. energy: -1.602 local terms energy: -279.306434 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -73.125 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -833.151708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.151708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.151708 (E_RNA) where: Base-Base interactions energy: -544.498 where: short stacking energy: -241.886 Base-Backbone interact. energy: -1.014 local terms energy: -287.639204 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -800.171259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.171259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.171259 (E_RNA) where: Base-Base interactions energy: -546.232 where: short stacking energy: -230.735 Base-Backbone interact. energy: -1.048 local terms energy: -252.891167 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -640.189722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.189722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.189722 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -198.661 Base-Backbone interact. energy: -2.329 local terms energy: -231.401610 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -649.874852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.874852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.874852 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -172.004 Base-Backbone interact. energy: -1.345 local terms energy: -227.757785 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -389.091916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091916 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.949 local terms energy: -185.108705 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -392.328164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.328164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.328164 (E_RNA) where: Base-Base interactions energy: -219.774 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.129 local terms energy: -172.425647 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -233.600408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.600408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.600408 (E_RNA) where: Base-Base interactions energy: -90.021 where: short stacking energy: -78.022 Base-Backbone interact. energy: 0.166 local terms energy: -143.745211 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: 6.574 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -981.264964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.264964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.264964 (E_RNA) where: Base-Base interactions energy: -668.028 where: short stacking energy: -277.352 Base-Backbone interact. energy: -1.341 local terms energy: -311.895822 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -82.703 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -888.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.149968 (E_RNA) where: Base-Base interactions energy: -591.462 where: short stacking energy: -262.870 Base-Backbone interact. energy: -0.565 local terms energy: -296.123577 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -77.260 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -879.697509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.697509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.697509 (E_RNA) where: Base-Base interactions energy: -597.338 where: short stacking energy: -239.979 Base-Backbone interact. energy: -2.260 local terms energy: -280.099161 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -788.578006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.578006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.578006 (E_RNA) where: Base-Base interactions energy: -527.883 where: short stacking energy: -196.031 Base-Backbone interact. energy: -1.601 local terms energy: -259.093551 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -827.197338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.197338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.197338 (E_RNA) where: Base-Base interactions energy: -546.437 where: short stacking energy: -250.174 Base-Backbone interact. energy: -0.756 local terms energy: -280.003549 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -82.253 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -692.784497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.784497 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -212.413 Base-Backbone interact. energy: 0.312 local terms energy: -245.159620 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -55.343 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -592.488593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488593 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -180.935 Base-Backbone interact. energy: -0.692 local terms energy: -223.709701 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -450.168402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.168402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.168402 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -121.445 Base-Backbone interact. energy: 1.442 local terms energy: -199.882518 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -382.127375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.127375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.127375 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -109.514 Base-Backbone interact. energy: 0.209 local terms energy: -191.373901 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -11.864 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -244.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.810058 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -68.567 Base-Backbone interact. energy: -1.746 local terms energy: -158.774071 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -980.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.478729 (E_RNA) where: Base-Base interactions energy: -675.846 where: short stacking energy: -280.174 Base-Backbone interact. energy: -1.214 local terms energy: -303.418860 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -927.948479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.948479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.948479 (E_RNA) where: Base-Base interactions energy: -627.186 where: short stacking energy: -305.000 Base-Backbone interact. energy: 0.881 local terms energy: -301.643304 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -89.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -876.805116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.805116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.805116 (E_RNA) where: Base-Base interactions energy: -603.319 where: short stacking energy: -247.289 Base-Backbone interact. energy: -0.919 local terms energy: -272.567575 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -813.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.046164 (E_RNA) where: Base-Base interactions energy: -557.363 where: short stacking energy: -216.424 Base-Backbone interact. energy: 1.390 local terms energy: -257.073116 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -61.641 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: 192 Temperature: 1.100000 Total energy: -796.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.963479 (E_RNA) where: Base-Base interactions energy: -511.380 where: short stacking energy: -244.827 Base-Backbone interact. energy: -0.135 local terms energy: -285.447930 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -73.915 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -678.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.137918 (E_RNA) where: Base-Base interactions energy: -456.761 where: short stacking energy: -216.396 Base-Backbone interact. energy: -1.352 local terms energy: -220.024732 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -58.017 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -589.548935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548935 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.428 local terms energy: -223.968623 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -36.609 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -441.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.961905 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.992 local terms energy: -186.294765 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -350.733522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.733522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733522 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.821 local terms energy: -186.241859 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: 3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -240.089084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089084 (E_RNA) where: Base-Base interactions energy: -84.310 where: short stacking energy: -75.801 Base-Backbone interact. energy: 0.202 local terms energy: -155.981152 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: 8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -973.397687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.397687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.397687 (E_RNA) where: Base-Base interactions energy: -671.594 where: short stacking energy: -275.587 Base-Backbone interact. energy: -1.679 local terms energy: -300.124644 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -81.265 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -912.363146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.363146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.363146 (E_RNA) where: Base-Base interactions energy: -610.919 where: short stacking energy: -276.124 Base-Backbone interact. energy: -0.774 local terms energy: -300.670328 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -866.263396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.263396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.263396 (E_RNA) where: Base-Base interactions energy: -590.207 where: short stacking energy: -249.190 Base-Backbone interact. energy: -0.747 local terms energy: -275.308549 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -827.786323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.786323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.786323 (E_RNA) where: Base-Base interactions energy: -534.026 where: short stacking energy: -243.415 Base-Backbone interact. energy: -1.707 local terms energy: -292.053628 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -77.360 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -765.607044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.607044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.607044 (E_RNA) where: Base-Base interactions energy: -493.725 where: short stacking energy: -219.939 Base-Backbone interact. energy: 1.282 local terms energy: -273.163916 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -62.745 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -683.585216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585216 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -206.612 Base-Backbone interact. energy: -1.391 local terms energy: -256.404960 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -582.103798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103798 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.187 local terms energy: -208.671362 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -440.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.132354 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.473 local terms energy: -206.670994 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -364.450481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.450481 (E_RNA) where: Base-Base interactions energy: -184.187 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.851 local terms energy: -179.412684 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -6.812 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -240.387879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.387879 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -69.221 Base-Backbone interact. energy: 1.126 local terms energy: -141.937235 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -997.969463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.969463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.969463 (E_RNA) where: Base-Base interactions energy: -692.054 where: short stacking energy: -293.964 Base-Backbone interact. energy: -1.379 local terms energy: -304.536584 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -900.757759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.757759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.757759 (E_RNA) where: Base-Base interactions energy: -605.301 where: short stacking energy: -276.898 Base-Backbone interact. energy: -0.334 local terms energy: -295.122782 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -81.232 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -864.230838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.230838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.230838 (E_RNA) where: Base-Base interactions energy: -596.313 where: short stacking energy: -226.071 Base-Backbone interact. energy: -0.803 local terms energy: -267.115251 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -806.830351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.830351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.830351 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -249.064 Base-Backbone interact. energy: -0.101 local terms energy: -268.482208 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -739.301785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.301785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.301785 (E_RNA) where: Base-Base interactions energy: -494.516 where: short stacking energy: -208.402 Base-Backbone interact. energy: -0.588 local terms energy: -244.198289 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -755.051554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.051554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.051554 (E_RNA) where: Base-Base interactions energy: -528.909 where: short stacking energy: -217.806 Base-Backbone interact. energy: 0.456 local terms energy: -226.598978 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -601.640490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640490 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -153.436 Base-Backbone interact. energy: -1.372 local terms energy: -220.811708 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -419.003351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.003351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.003351 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -120.571 Base-Backbone interact. energy: -1.089 local terms energy: -196.226622 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -21.533 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -352.124759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.124759 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -97.539 Base-Backbone interact. energy: 0.193 local terms energy: -183.243634 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -251.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.097793 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -67.717 Base-Backbone interact. energy: 2.087 local terms energy: -156.257405 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: 20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -988.222856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.222856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.222856 (E_RNA) where: Base-Base interactions energy: -686.218 where: short stacking energy: -289.922 Base-Backbone interact. energy: -1.033 local terms energy: -300.971372 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -78.470 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -916.824553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.824553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.824553 (E_RNA) where: Base-Base interactions energy: -626.767 where: short stacking energy: -283.752 Base-Backbone interact. energy: -0.947 local terms energy: -289.110656 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -873.844126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.844126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.844126 (E_RNA) where: Base-Base interactions energy: -608.425 where: short stacking energy: -243.791 Base-Backbone interact. energy: 3.883 local terms energy: -269.302975 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -70.030 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -844.779041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.779041 (E_RNA) where: Base-Base interactions energy: -567.787 where: short stacking energy: -242.359 Base-Backbone interact. energy: -0.935 local terms energy: -276.056493 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -76.030 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -749.918226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.918226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.918226 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -214.654 Base-Backbone interact. energy: -0.601 local terms energy: -267.533437 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -701.650402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.650402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.650402 (E_RNA) where: Base-Base interactions energy: -474.973 where: short stacking energy: -191.746 Base-Backbone interact. energy: -1.168 local terms energy: -225.509646 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -589.185477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185477 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -167.558 Base-Backbone interact. energy: 2.390 local terms energy: -214.042960 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -421.976871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.976871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.976871 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -118.307 Base-Backbone interact. energy: -2.243 local terms energy: -173.514637 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -27.268 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -316.665971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.665971 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -90.207 Base-Backbone interact. energy: -1.299 local terms energy: -168.278817 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -239.570366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.570366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570366 (E_RNA) where: Base-Base interactions energy: -89.315 where: short stacking energy: -74.009 Base-Backbone interact. energy: 4.564 local terms energy: -154.819804 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: 10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -956.109036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.109036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.109036 (E_RNA) where: Base-Base interactions energy: -657.557 where: short stacking energy: -272.144 Base-Backbone interact. energy: -1.146 local terms energy: -297.405888 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -81.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -903.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.248716 (E_RNA) where: Base-Base interactions energy: -614.991 where: short stacking energy: -270.500 Base-Backbone interact. energy: -0.659 local terms energy: -287.598096 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -79.011 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -919.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.249022 (E_RNA) where: Base-Base interactions energy: -641.156 where: short stacking energy: -276.072 Base-Backbone interact. energy: -2.811 local terms energy: -275.282073 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -79.272 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -825.946884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.946884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.946884 (E_RNA) where: Base-Base interactions energy: -542.846 where: short stacking energy: -221.339 Base-Backbone interact. energy: -2.958 local terms energy: -280.142659 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -72.059 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -735.911551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.911551 (E_RNA) where: Base-Base interactions energy: -487.221 where: short stacking energy: -213.185 Base-Backbone interact. energy: -1.458 local terms energy: -247.233154 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -58.232 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -694.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.333025 (E_RNA) where: Base-Base interactions energy: -470.534 where: short stacking energy: -196.104 Base-Backbone interact. energy: 1.606 local terms energy: -225.405027 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -571.994999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994999 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -147.779 Base-Backbone interact. energy: -1.215 local terms energy: -218.245318 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -428.088335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.088335 (E_RNA) where: Base-Base interactions energy: -232.986 where: short stacking energy: -111.285 Base-Backbone interact. energy: -1.670 local terms energy: -193.431595 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -239.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.108867 (E_RNA) where: Base-Base interactions energy: -79.799 where: short stacking energy: -70.090 Base-Backbone interact. energy: 0.682 local terms energy: -159.990983 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -326.327076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.327076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.327076 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -82.658 Base-Backbone interact. energy: -1.171 local terms energy: -186.578961 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -970.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.764828 (E_RNA) where: Base-Base interactions energy: -655.050 where: short stacking energy: -278.527 Base-Backbone interact. energy: -1.715 local terms energy: -313.998915 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -79.971 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -914.149237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.149237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.149237 (E_RNA) where: Base-Base interactions energy: -608.893 where: short stacking energy: -261.541 Base-Backbone interact. energy: -0.767 local terms energy: -304.488367 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -85.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -877.982062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.982062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.982062 (E_RNA) where: Base-Base interactions energy: -581.966 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.527 local terms energy: -295.488905 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -82.378 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -816.161496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.161496 (E_RNA) where: Base-Base interactions energy: -543.050 where: short stacking energy: -209.999 Base-Backbone interact. energy: -1.918 local terms energy: -271.193112 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -742.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.713288 (E_RNA) where: Base-Base interactions energy: -487.552 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.394 local terms energy: -254.767545 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -685.409647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.409647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.409647 (E_RNA) where: Base-Base interactions energy: -452.040 where: short stacking energy: -187.260 Base-Backbone interact. energy: -0.947 local terms energy: -232.422403 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -592.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875288 (E_RNA) where: Base-Base interactions energy: -381.286 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.852 local terms energy: -209.737328 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -413.967813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.967813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967813 (E_RNA) where: Base-Base interactions energy: -240.996 where: short stacking energy: -108.835 Base-Backbone interact. energy: -1.805 local terms energy: -171.166405 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -257.508375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508375 (E_RNA) where: Base-Base interactions energy: -88.661 where: short stacking energy: -78.264 Base-Backbone interact. energy: -1.608 local terms energy: -167.239341 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -236.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.144214 (E_RNA) where: Base-Base interactions energy: -87.667 where: short stacking energy: -65.659 Base-Backbone interact. energy: 0.560 local terms energy: -149.038146 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.601 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: 198 Temperature: 0.900000 Total energy: -955.608829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.608829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.608829 (E_RNA) where: Base-Base interactions energy: -647.588 where: short stacking energy: -279.072 Base-Backbone interact. energy: -0.645 local terms energy: -307.376080 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -921.469959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.469959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.469959 (E_RNA) where: Base-Base interactions energy: -613.137 where: short stacking energy: -255.396 Base-Backbone interact. energy: -0.911 local terms energy: -307.421411 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -80.276 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -876.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.675581 (E_RNA) where: Base-Base interactions energy: -588.010 where: short stacking energy: -256.440 Base-Backbone interact. energy: 1.119 local terms energy: -289.785024 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -86.181 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -856.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.475877 (E_RNA) where: Base-Base interactions energy: -599.507 where: short stacking energy: -251.323 Base-Backbone interact. energy: 0.823 local terms energy: -257.790979 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -735.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.650840 (E_RNA) where: Base-Base interactions energy: -497.882 where: short stacking energy: -202.991 Base-Backbone interact. energy: 0.605 local terms energy: -238.373671 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -651.193544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.193544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.193544 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.785 local terms energy: -230.981665 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -574.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023185 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.574 local terms energy: -214.387176 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -24.285 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -407.904943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.904943 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -110.402 Base-Backbone interact. energy: 0.873 local terms energy: -174.260387 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -264.488932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488932 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -83.179 Base-Backbone interact. energy: 0.905 local terms energy: -156.803525 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -244.032515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032515 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -59.477 Base-Backbone interact. energy: -1.094 local terms energy: -174.759480 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: 8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -970.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.197746 (E_RNA) where: Base-Base interactions energy: -661.274 where: short stacking energy: -272.956 Base-Backbone interact. energy: -0.810 local terms energy: -308.112954 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -898.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.860154 (E_RNA) where: Base-Base interactions energy: -603.605 where: short stacking energy: -285.020 Base-Backbone interact. energy: -1.839 local terms energy: -293.415372 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -87.491 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -868.528540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.528540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.528540 (E_RNA) where: Base-Base interactions energy: -598.010 where: short stacking energy: -258.061 Base-Backbone interact. energy: -0.093 local terms energy: -270.424676 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -899.004662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.004662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.004662 (E_RNA) where: Base-Base interactions energy: -612.959 where: short stacking energy: -259.104 Base-Backbone interact. energy: 0.659 local terms energy: -286.704037 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -72.632 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -711.465856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.465856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.465856 (E_RNA) where: Base-Base interactions energy: -475.460 where: short stacking energy: -195.184 Base-Backbone interact. energy: 0.339 local terms energy: -236.344235 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -40.800 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -624.333999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.333999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.333999 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.779 local terms energy: -235.020835 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -30.750 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -527.935016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.935016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935016 (E_RNA) where: Base-Base interactions energy: -342.266 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.418 local terms energy: -185.250825 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -440.117374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.117374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.117374 (E_RNA) where: Base-Base interactions energy: -244.480 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.973 local terms energy: -194.663504 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -13.356 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -258.147492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.147492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.147492 (E_RNA) where: Base-Base interactions energy: -102.862 where: short stacking energy: -95.530 Base-Backbone interact. energy: 0.326 local terms energy: -155.611010 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -254.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.090162 (E_RNA) where: Base-Base interactions energy: -92.113 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.402 local terms energy: -161.575245 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: 5.105 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -978.683569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.683569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.683569 (E_RNA) where: Base-Base interactions energy: -664.851 where: short stacking energy: -288.027 Base-Backbone interact. energy: -0.102 local terms energy: -313.731339 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -86.724 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: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -903.298257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.298257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.298257 (E_RNA) where: Base-Base interactions energy: -601.028 where: short stacking energy: -284.047 Base-Backbone interact. energy: -0.136 local terms energy: -302.133917 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -80.713 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -913.507311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.507311 (E_RNA) where: Base-Base interactions energy: -626.809 where: short stacking energy: -267.969 Base-Backbone interact. energy: -1.760 local terms energy: -284.938381 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -77.059 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -870.163733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.163733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.163733 (E_RNA) where: Base-Base interactions energy: -577.877 where: short stacking energy: -253.045 Base-Backbone interact. energy: -1.375 local terms energy: -290.912238 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -74.829 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -724.792466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.792466 (E_RNA) where: Base-Base interactions energy: -478.789 where: short stacking energy: -193.311 Base-Backbone interact. energy: -1.967 local terms energy: -244.036372 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -636.786179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.786179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.786179 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -175.565 Base-Backbone interact. energy: -1.063 local terms energy: -210.486578 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -561.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418113 (E_RNA) where: Base-Base interactions energy: -350.637 where: short stacking energy: -154.045 Base-Backbone interact. energy: -2.196 local terms energy: -208.584981 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -466.679480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679480 (E_RNA) where: Base-Base interactions energy: -268.592 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.289 local terms energy: -197.797695 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -257.820790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820790 (E_RNA) where: Base-Base interactions energy: -97.144 where: short stacking energy: -83.693 Base-Backbone interact. energy: -1.185 local terms energy: -159.491261 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: 9.861 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -233.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.163222 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -78.290 Base-Backbone interact. energy: 2.120 local terms energy: -151.170946 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: 7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -976.019987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.019987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.019987 (E_RNA) where: Base-Base interactions energy: -667.804 where: short stacking energy: -280.068 Base-Backbone interact. energy: -1.326 local terms energy: -306.889638 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -960.963903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.963903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.963903 (E_RNA) where: Base-Base interactions energy: -653.647 where: short stacking energy: -284.339 Base-Backbone interact. energy: -0.587 local terms energy: -306.729365 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -83.937 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -866.038941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.038941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.038941 (E_RNA) where: Base-Base interactions energy: -581.874 where: short stacking energy: -269.989 Base-Backbone interact. energy: -1.434 local terms energy: -282.731066 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -859.790601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.790601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.790601 (E_RNA) where: Base-Base interactions energy: -591.673 where: short stacking energy: -252.024 Base-Backbone interact. energy: 2.200 local terms energy: -270.316975 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -741.032537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.032537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.032537 (E_RNA) where: Base-Base interactions energy: -480.985 where: short stacking energy: -216.957 Base-Backbone interact. energy: -0.865 local terms energy: -259.182840 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -685.280131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.280131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.280131 (E_RNA) where: Base-Base interactions energy: -460.972 where: short stacking energy: -199.521 Base-Backbone interact. energy: 1.381 local terms energy: -225.689392 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -580.621451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621451 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -136.367 Base-Backbone interact. energy: 1.518 local terms energy: -220.490094 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -559.413748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413748 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -157.191 Base-Backbone interact. energy: -1.947 local terms energy: -198.735799 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -271.789975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.789975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.789975 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -76.253 Base-Backbone interact. energy: 0.400 local terms energy: -176.407887 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: 9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -230.910796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.910796 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.899 local terms energy: -137.896581 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: 6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -974.009466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.009466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.009466 (E_RNA) where: Base-Base interactions energy: -662.235 where: short stacking energy: -264.321 Base-Backbone interact. energy: -0.611 local terms energy: -311.163291 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -84.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -949.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.862195 (E_RNA) where: Base-Base interactions energy: -663.872 where: short stacking energy: -269.076 Base-Backbone interact. energy: 0.473 local terms energy: -286.463832 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -83.080 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -882.248607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.248607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.248607 (E_RNA) where: Base-Base interactions energy: -602.993 where: short stacking energy: -258.844 Base-Backbone interact. energy: -0.477 local terms energy: -278.779099 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -73.814 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: 202 Temperature: 1.050000 Total energy: -833.418727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.418727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.418727 (E_RNA) where: Base-Base interactions energy: -548.811 where: short stacking energy: -230.964 Base-Backbone interact. energy: -0.963 local terms energy: -283.645279 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -753.917201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.917201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.917201 (E_RNA) where: Base-Base interactions energy: -503.262 where: short stacking energy: -223.515 Base-Backbone interact. energy: -0.616 local terms energy: -250.039367 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -678.968087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.968087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.968087 (E_RNA) where: Base-Base interactions energy: -453.987 where: short stacking energy: -188.514 Base-Backbone interact. energy: -1.395 local terms energy: -223.586035 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -618.823780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.823780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.823780 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -175.354 Base-Backbone interact. energy: 0.968 local terms energy: -215.567014 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -573.933868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.933868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933868 (E_RNA) where: Base-Base interactions energy: -361.771 where: short stacking energy: -159.702 Base-Backbone interact. energy: -1.033 local terms energy: -211.129726 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -41.552 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -331.664242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.664242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.664242 (E_RNA) where: Base-Base interactions energy: -172.583 where: short stacking energy: -83.674 Base-Backbone interact. energy: -2.417 local terms energy: -156.664368 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -3.145 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -241.955786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.955786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.955786 (E_RNA) where: Base-Base interactions energy: -82.685 where: short stacking energy: -73.869 Base-Backbone interact. energy: 0.032 local terms energy: -159.301907 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: 9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -969.228370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.228370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.228370 (E_RNA) where: Base-Base interactions energy: -661.999 where: short stacking energy: -282.688 Base-Backbone interact. energy: -1.257 local terms energy: -305.971873 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -953.136418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.136418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.136418 (E_RNA) where: Base-Base interactions energy: -655.984 where: short stacking energy: -284.412 Base-Backbone interact. energy: -1.482 local terms energy: -295.670161 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -937.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.398049 (E_RNA) where: Base-Base interactions energy: -646.916 where: short stacking energy: -275.638 Base-Backbone interact. energy: -1.040 local terms energy: -289.442353 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -82.548 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -835.179366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.179366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.179366 (E_RNA) where: Base-Base interactions energy: -561.665 where: short stacking energy: -231.072 Base-Backbone interact. energy: 0.371 local terms energy: -273.885946 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -752.961469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.961469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.961469 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -218.689 Base-Backbone interact. energy: 2.102 local terms energy: -258.394608 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -692.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.416321 (E_RNA) where: Base-Base interactions energy: -454.768 where: short stacking energy: -220.893 Base-Backbone interact. energy: 1.264 local terms energy: -238.912623 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -57.386 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -632.659785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.659785 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.686 local terms energy: -240.899591 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -39.389 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -542.638520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638520 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -169.180 Base-Backbone interact. energy: 1.569 local terms energy: -190.522780 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -402.159428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.159428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.159428 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -101.802 Base-Backbone interact. energy: 2.837 local terms energy: -181.232350 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -250.733025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.733025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.733025 (E_RNA) where: Base-Base interactions energy: -100.878 where: short stacking energy: -60.664 Base-Backbone interact. energy: -0.565 local terms energy: -149.290222 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -970.726837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.726837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.726837 (E_RNA) where: Base-Base interactions energy: -663.488 where: short stacking energy: -282.972 Base-Backbone interact. energy: -2.381 local terms energy: -304.857832 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -85.088 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -975.780161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.780161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.780161 (E_RNA) where: Base-Base interactions energy: -666.775 where: short stacking energy: -274.686 Base-Backbone interact. energy: -1.973 local terms energy: -307.032535 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -900.525099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.525099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.525099 (E_RNA) where: Base-Base interactions energy: -609.962 where: short stacking energy: -253.834 Base-Backbone interact. energy: 0.780 local terms energy: -291.343696 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -838.721292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.721292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.721292 (E_RNA) where: Base-Base interactions energy: -557.036 where: short stacking energy: -246.442 Base-Backbone interact. energy: -0.133 local terms energy: -281.552991 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -715.723662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.723662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.723662 (E_RNA) where: Base-Base interactions energy: -457.883 where: short stacking energy: -221.048 Base-Backbone interact. energy: 0.152 local terms energy: -257.991815 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -717.958026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.958026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.958026 (E_RNA) where: Base-Base interactions energy: -482.404 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.574 local terms energy: -234.980153 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -60.228 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -623.023182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.023182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023182 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.164 local terms energy: -210.872373 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -500.904532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904532 (E_RNA) where: Base-Base interactions energy: -312.720 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.266 local terms energy: -187.919148 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -427.696306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.696306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696306 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -127.705 Base-Backbone interact. energy: 0.493 local terms energy: -153.904892 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -249.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.002420 (E_RNA) where: Base-Base interactions energy: -88.916 where: short stacking energy: -68.113 Base-Backbone interact. energy: 0.988 local terms energy: -161.074918 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -967.164363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.164363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.164363 (E_RNA) where: Base-Base interactions energy: -662.204 where: short stacking energy: -277.568 Base-Backbone interact. energy: -0.675 local terms energy: -304.285819 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -86.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -951.503123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.503123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.503123 (E_RNA) where: Base-Base interactions energy: -661.037 where: short stacking energy: -272.596 Base-Backbone interact. energy: -1.430 local terms energy: -289.035811 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -83.608 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -899.141280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.141280 (E_RNA) where: Base-Base interactions energy: -624.719 where: short stacking energy: -253.804 Base-Backbone interact. energy: -0.819 local terms energy: -273.603671 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -71.388 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -866.635605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.635605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.635605 (E_RNA) where: Base-Base interactions energy: -563.299 where: short stacking energy: -262.474 Base-Backbone interact. energy: -0.300 local terms energy: -303.036256 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -80.977 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -721.760267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.760267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.760267 (E_RNA) where: Base-Base interactions energy: -471.380 where: short stacking energy: -212.155 Base-Backbone interact. energy: 0.062 local terms energy: -250.442585 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -730.594233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.594233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.594233 (E_RNA) where: Base-Base interactions energy: -488.613 where: short stacking energy: -209.392 Base-Backbone interact. energy: 1.300 local terms energy: -243.280754 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -622.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.527923 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -162.185 Base-Backbone interact. energy: 0.621 local terms energy: -226.920711 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -433.866216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.866216 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.750 local terms energy: -178.215715 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -5.719 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -431.152049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.152049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.152049 (E_RNA) where: Base-Base interactions energy: -264.937 where: short stacking energy: -125.925 Base-Backbone interact. energy: 0.027 local terms energy: -166.242259 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -260.351977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.351977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.351977 (E_RNA) where: Base-Base interactions energy: -108.708 where: short stacking energy: -71.429 Base-Backbone interact. energy: -2.705 local terms energy: -148.938314 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: 15.432 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: 206 Temperature: 0.900000 Total energy: -976.850969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.850969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.850969 (E_RNA) where: Base-Base interactions energy: -681.982 where: short stacking energy: -283.385 Base-Backbone interact. energy: -1.868 local terms energy: -293.001112 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -84.230 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: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -962.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.749146 (E_RNA) where: Base-Base interactions energy: -664.890 where: short stacking energy: -285.076 Base-Backbone interact. energy: -1.245 local terms energy: -296.613832 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -92.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -916.298921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.298921 (E_RNA) where: Base-Base interactions energy: -626.976 where: short stacking energy: -271.928 Base-Backbone interact. energy: -0.123 local terms energy: -289.200002 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -850.017772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.017772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.017772 (E_RNA) where: Base-Base interactions energy: -564.981 where: short stacking energy: -255.886 Base-Backbone interact. energy: -0.533 local terms energy: -284.504499 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -730.085458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.085458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.085458 (E_RNA) where: Base-Base interactions energy: -493.757 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.973 local terms energy: -235.355286 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -659.841255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.841255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.841255 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.824 local terms energy: -231.635744 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -614.096552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096552 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -169.389 Base-Backbone interact. energy: 0.449 local terms energy: -225.032299 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -502.679229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679229 (E_RNA) where: Base-Base interactions energy: -287.474 where: short stacking energy: -143.965 Base-Backbone interact. energy: -1.354 local terms energy: -213.851690 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -389.996552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996552 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.584 local terms energy: -183.516610 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -253.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.039866 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.482 local terms energy: -164.854161 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -984.804241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.804241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.804241 (E_RNA) where: Base-Base interactions energy: -669.151 where: short stacking energy: -262.558 Base-Backbone interact. energy: -2.949 local terms energy: -312.704027 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -940.024564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.024564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.024564 (E_RNA) where: Base-Base interactions energy: -643.618 where: short stacking energy: -278.575 Base-Backbone interact. energy: 1.324 local terms energy: -297.730604 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -80.479 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -903.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.322505 (E_RNA) where: Base-Base interactions energy: -595.762 where: short stacking energy: -254.345 Base-Backbone interact. energy: -0.672 local terms energy: -306.888401 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -839.602767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.602767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.602767 (E_RNA) where: Base-Base interactions energy: -573.726 where: short stacking energy: -253.176 Base-Backbone interact. energy: -0.501 local terms energy: -265.375178 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -80.347 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -728.529435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.529435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.529435 (E_RNA) where: Base-Base interactions energy: -479.024 where: short stacking energy: -192.006 Base-Backbone interact. energy: -0.818 local terms energy: -248.687355 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -630.912717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.912717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.912717 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.226 local terms energy: -211.194608 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -567.553877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553877 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -148.446 Base-Backbone interact. energy: 0.349 local terms energy: -214.545175 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -436.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.964417 (E_RNA) where: Base-Base interactions energy: -248.503 where: short stacking energy: -116.299 Base-Backbone interact. energy: 1.655 local terms energy: -190.116950 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -382.543857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543857 (E_RNA) where: Base-Base interactions energy: -194.271 where: short stacking energy: -98.916 Base-Backbone interact. energy: 0.351 local terms energy: -188.624166 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -235.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.529555 (E_RNA) where: Base-Base interactions energy: -92.801 where: short stacking energy: -70.956 Base-Backbone interact. energy: -1.007 local terms energy: -141.721316 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: 14.603 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -979.013623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.013623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.013623 (E_RNA) where: Base-Base interactions energy: -681.752 where: short stacking energy: -281.827 Base-Backbone interact. energy: 0.143 local terms energy: -297.405120 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -81.114 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -935.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.445767 (E_RNA) where: Base-Base interactions energy: -646.689 where: short stacking energy: -269.795 Base-Backbone interact. energy: 0.987 local terms energy: -289.744631 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -74.709 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -871.374655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.374655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.374655 (E_RNA) where: Base-Base interactions energy: -593.917 where: short stacking energy: -274.199 Base-Backbone interact. energy: -0.879 local terms energy: -276.578123 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -880.414628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.414628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.414628 (E_RNA) where: Base-Base interactions energy: -607.200 where: short stacking energy: -281.134 Base-Backbone interact. energy: -0.875 local terms energy: -272.339669 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -87.922 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -701.997577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.997577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.997577 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -188.835 Base-Backbone interact. energy: -0.988 local terms energy: -223.728309 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -705.045370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.045370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.045370 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -203.221 Base-Backbone interact. energy: -2.024 local terms energy: -249.475305 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -601.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930266 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -188.364 Base-Backbone interact. energy: -1.111 local terms energy: -216.786057 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -43.194 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -437.569043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.569043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569043 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -127.417 Base-Backbone interact. energy: 0.556 local terms energy: -192.800218 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -378.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.010920 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -92.967 Base-Backbone interact. energy: 1.100 local terms energy: -189.895069 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -217.701966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.701966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.701966 (E_RNA) where: Base-Base interactions energy: -87.428 where: short stacking energy: -70.992 Base-Backbone interact. energy: -2.113 local terms energy: -128.160234 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: 14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -994.555757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.555757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.555757 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -277.234 Base-Backbone interact. energy: -0.332 local terms energy: -301.658868 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -72.755 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -919.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.187403 (E_RNA) where: Base-Base interactions energy: -597.783 where: short stacking energy: -289.325 Base-Backbone interact. energy: -0.125 local terms energy: -321.279587 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -90.498 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -907.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.378903 (E_RNA) where: Base-Base interactions energy: -626.529 where: short stacking energy: -262.199 Base-Backbone interact. energy: 1.978 local terms energy: -282.827997 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -868.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.378453 (E_RNA) where: Base-Base interactions energy: -587.788 where: short stacking energy: -257.696 Base-Backbone interact. energy: 3.297 local terms energy: -283.887241 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -700.837135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837135 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -192.451 Base-Backbone interact. energy: 2.289 local terms energy: -245.117976 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -700.482537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.482537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.482537 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -202.690 Base-Backbone interact. energy: 3.194 local terms energy: -248.700864 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -628.463214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.463214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.463214 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -198.638 Base-Backbone interact. energy: -0.441 local terms energy: -222.649274 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -47.312 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -426.269885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.269885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269885 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -123.866 Base-Backbone interact. energy: 0.843 local terms energy: -185.093307 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -449.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.043731 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.444 local terms energy: -190.754314 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -19.264 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -235.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.994189 (E_RNA) where: Base-Base interactions energy: -88.873 where: short stacking energy: -75.106 Base-Backbone interact. energy: -0.556 local terms energy: -146.564962 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -977.649053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.649053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.649053 (E_RNA) where: Base-Base interactions energy: -680.560 where: short stacking energy: -275.021 Base-Backbone interact. energy: 1.158 local terms energy: -298.246786 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -906.131298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.131298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.131298 (E_RNA) where: Base-Base interactions energy: -597.809 where: short stacking energy: -272.821 Base-Backbone interact. energy: -0.105 local terms energy: -308.217875 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -87.360 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -884.470892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.470892 (E_RNA) where: Base-Base interactions energy: -587.612 where: short stacking energy: -263.962 Base-Backbone interact. energy: -1.031 local terms energy: -295.827572 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -81.986 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -888.374019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.374019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.374019 (E_RNA) where: Base-Base interactions energy: -599.738 where: short stacking energy: -247.306 Base-Backbone interact. energy: -0.441 local terms energy: -288.195214 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -739.612329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.612329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.612329 (E_RNA) where: Base-Base interactions energy: -483.715 where: short stacking energy: -215.783 Base-Backbone interact. energy: -1.067 local terms energy: -254.831152 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -54.828 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -669.222975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.222975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.222975 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.440 local terms energy: -227.472696 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -42.770 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -618.652086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.652086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.652086 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.259 local terms energy: -208.218534 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -426.262722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.262722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.262722 (E_RNA) where: Base-Base interactions energy: -224.829 where: short stacking energy: -113.975 Base-Backbone interact. energy: -1.605 local terms energy: -199.828864 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -403.339145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.339145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.339145 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -103.900 Base-Backbone interact. energy: -2.001 local terms energy: -191.522147 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -234.621292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621292 (E_RNA) where: Base-Base interactions energy: -85.260 where: short stacking energy: -79.165 Base-Backbone interact. energy: -1.589 local terms energy: -147.771786 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -985.752950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.752950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.752950 (E_RNA) where: Base-Base interactions energy: -691.173 where: short stacking energy: -274.700 Base-Backbone interact. energy: -0.623 local terms energy: -293.957477 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -77.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -938.561899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.561899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.561899 (E_RNA) where: Base-Base interactions energy: -628.359 where: short stacking energy: -292.966 Base-Backbone interact. energy: -0.735 local terms energy: -309.468269 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -881.702267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.702267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.702267 (E_RNA) where: Base-Base interactions energy: -596.700 where: short stacking energy: -253.495 Base-Backbone interact. energy: 0.691 local terms energy: -285.693416 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -86.025 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -872.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.543689 (E_RNA) where: Base-Base interactions energy: -601.374 where: short stacking energy: -244.028 Base-Backbone interact. energy: 0.803 local terms energy: -271.971934 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -717.770703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.770703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.770703 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -209.040 Base-Backbone interact. energy: -1.267 local terms energy: -252.805819 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -52.784 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -657.842732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.842732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.842732 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -177.655 Base-Backbone interact. energy: -2.539 local terms energy: -229.924369 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -39.925 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -611.305027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.305027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305027 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -164.291 Base-Backbone interact. energy: 1.699 local terms energy: -218.698010 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -479.525655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.525655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525655 (E_RNA) where: Base-Base interactions energy: -297.629 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.595 local terms energy: -181.301875 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -379.803631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803631 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -110.229 Base-Backbone interact. energy: 4.900 local terms energy: -197.996526 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -232.040760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.040760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.040760 (E_RNA) where: Base-Base interactions energy: -66.159 where: short stacking energy: -62.294 Base-Backbone interact. energy: 0.744 local terms energy: -166.625976 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -19.668 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -949.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.300162 (E_RNA) where: Base-Base interactions energy: -654.893 where: short stacking energy: -286.502 Base-Backbone interact. energy: -1.177 local terms energy: -293.229990 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -73.553 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -942.190511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.190511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.190511 (E_RNA) where: Base-Base interactions energy: -631.941 where: short stacking energy: -287.191 Base-Backbone interact. energy: -0.373 local terms energy: -309.876937 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -897.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.596820 (E_RNA) where: Base-Base interactions energy: -606.039 where: short stacking energy: -251.767 Base-Backbone interact. energy: -1.073 local terms energy: -290.484999 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -858.884423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.884423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.884423 (E_RNA) where: Base-Base interactions energy: -591.127 where: short stacking energy: -246.930 Base-Backbone interact. energy: 0.908 local terms energy: -268.665868 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -81.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -712.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.931876 (E_RNA) where: Base-Base interactions energy: -470.671 where: short stacking energy: -202.628 Base-Backbone interact. energy: -1.186 local terms energy: -241.075092 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -688.664577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.664577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.664577 (E_RNA) where: Base-Base interactions energy: -454.587 where: short stacking energy: -199.471 Base-Backbone interact. energy: -1.574 local terms energy: -232.503838 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -603.611832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611832 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -173.288 Base-Backbone interact. energy: 1.055 local terms energy: -201.987807 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -460.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296501 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.800 local terms energy: -200.516175 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -20.680 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -351.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495255 (E_RNA) where: Base-Base interactions energy: -177.461 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.812 local terms energy: -173.223188 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -255.172057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.172057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172057 (E_RNA) where: Base-Base interactions energy: -89.118 where: short stacking energy: -66.322 Base-Backbone interact. energy: -0.561 local terms energy: -165.493261 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: 10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -958.407324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.407324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.407324 (E_RNA) where: Base-Base interactions energy: -655.854 where: short stacking energy: -275.479 Base-Backbone interact. energy: -2.465 local terms energy: -300.088560 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -74.982 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -922.167177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.167177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.167177 (E_RNA) where: Base-Base interactions energy: -595.735 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.694 local terms energy: -325.738407 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -93.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -907.384389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.384389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.384389 (E_RNA) where: Base-Base interactions energy: -619.406 where: short stacking energy: -249.424 Base-Backbone interact. energy: -1.784 local terms energy: -286.194879 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -853.235623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.235623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.235623 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -258.728 Base-Backbone interact. energy: -0.332 local terms energy: -288.912633 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -73.907 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -705.185461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185461 (E_RNA) where: Base-Base interactions energy: -460.161 where: short stacking energy: -199.992 Base-Backbone interact. energy: -1.249 local terms energy: -243.775418 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -48.279 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -647.153131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.153131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.153131 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -183.631 Base-Backbone interact. energy: -0.639 local terms energy: -232.264862 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -603.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341821 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -171.593 Base-Backbone interact. energy: -2.092 local terms energy: -206.047068 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -413.091871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.091871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.091871 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -132.261 Base-Backbone interact. energy: 0.049 local terms energy: -185.090369 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -385.781127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.781127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781127 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -128.755 Base-Backbone interact. energy: 0.418 local terms energy: -180.635018 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -20.410 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -229.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.292073 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -63.031 Base-Backbone interact. energy: 0.877 local terms energy: -156.466888 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: 4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -936.871803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.871803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.871803 (E_RNA) where: Base-Base interactions energy: -623.975 where: short stacking energy: -284.717 Base-Backbone interact. energy: -0.027 local terms energy: -312.869894 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -87.142 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -930.079051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.079051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.079051 (E_RNA) where: Base-Base interactions energy: -624.626 where: short stacking energy: -265.338 Base-Backbone interact. energy: -0.889 local terms energy: -304.563644 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -82.186 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -888.642796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.642796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.642796 (E_RNA) where: Base-Base interactions energy: -605.004 where: short stacking energy: -247.361 Base-Backbone interact. energy: 0.852 local terms energy: -284.491095 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -857.964682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.964682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.964682 (E_RNA) where: Base-Base interactions energy: -575.073 where: short stacking energy: -257.888 Base-Backbone interact. energy: -0.865 local terms energy: -282.026824 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -734.392290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.392290 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -210.159 Base-Backbone interact. energy: 1.024 local terms energy: -262.564035 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -668.727287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.727287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.727287 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -191.839 Base-Backbone interact. energy: -0.921 local terms energy: -224.524892 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -617.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.254672 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.368 local terms energy: -239.314746 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -424.736893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.736893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.736893 (E_RNA) where: Base-Base interactions energy: -215.521 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.728 local terms energy: -208.487411 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -19.103 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -385.712529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.712529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.712529 (E_RNA) where: Base-Base interactions energy: -192.708 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.694 local terms energy: -192.310627 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -243.699301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.699301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.699301 (E_RNA) where: Base-Base interactions energy: -81.531 where: short stacking energy: -52.625 Base-Backbone interact. energy: -2.913 local terms energy: -159.255349 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: 5.432 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -951.815205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.815205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.815205 (E_RNA) where: Base-Base interactions energy: -640.112 where: short stacking energy: -301.246 Base-Backbone interact. energy: 0.234 local terms energy: -311.937710 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -95.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -944.605566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.605566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.605566 (E_RNA) where: Base-Base interactions energy: -658.928 where: short stacking energy: -277.291 Base-Backbone interact. energy: -1.789 local terms energy: -283.888628 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -878.363390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.363390 (E_RNA) where: Base-Base interactions energy: -582.718 where: short stacking energy: -237.515 Base-Backbone interact. energy: 0.681 local terms energy: -296.326641 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -70.367 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -857.836689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.836689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.836689 (E_RNA) where: Base-Base interactions energy: -554.893 where: short stacking energy: -241.514 Base-Backbone interact. energy: -0.669 local terms energy: -302.274682 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -71.630 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -761.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.620860 (E_RNA) where: Base-Base interactions energy: -502.327 where: short stacking energy: -217.385 Base-Backbone interact. energy: 1.035 local terms energy: -260.328850 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -683.961791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.961791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.961791 (E_RNA) where: Base-Base interactions energy: -465.785 where: short stacking energy: -215.470 Base-Backbone interact. energy: -0.723 local terms energy: -217.454345 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -550.122263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122263 (E_RNA) where: Base-Base interactions energy: -342.161 where: short stacking energy: -145.994 Base-Backbone interact. energy: -1.258 local terms energy: -206.703386 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -384.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283575 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -126.615 Base-Backbone interact. energy: -0.741 local terms energy: -173.695286 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -399.216193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.216193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216193 (E_RNA) where: Base-Base interactions energy: -211.382 where: short stacking energy: -111.589 Base-Backbone interact. energy: -1.493 local terms energy: -186.341524 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -248.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.290368 (E_RNA) where: Base-Base interactions energy: -87.295 where: short stacking energy: -64.826 Base-Backbone interact. energy: -1.866 local terms energy: -159.128904 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -958.716106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.716106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.716106 (E_RNA) where: Base-Base interactions energy: -667.871 where: short stacking energy: -268.189 Base-Backbone interact. energy: 0.983 local terms energy: -291.827930 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -926.342836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.342836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.342836 (E_RNA) where: Base-Base interactions energy: -621.735 where: short stacking energy: -282.752 Base-Backbone interact. energy: 0.267 local terms energy: -304.875373 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -887.251489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.251489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.251489 (E_RNA) where: Base-Base interactions energy: -581.870 where: short stacking energy: -250.227 Base-Backbone interact. energy: -2.254 local terms energy: -303.127612 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -851.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.105307 (E_RNA) where: Base-Base interactions energy: -575.459 where: short stacking energy: -260.638 Base-Backbone interact. energy: -0.511 local terms energy: -275.135192 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -773.268460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.268460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.268460 (E_RNA) where: Base-Base interactions energy: -519.982 where: short stacking energy: -216.992 Base-Backbone interact. energy: -1.503 local terms energy: -251.783636 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -677.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.151142 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -186.610 Base-Backbone interact. energy: -1.335 local terms energy: -246.835681 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -42.661 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -576.293561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293561 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -159.730 Base-Backbone interact. energy: -1.271 local terms energy: -202.730269 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -387.241207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.241207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241207 (E_RNA) where: Base-Base interactions energy: -200.366 where: short stacking energy: -106.580 Base-Backbone interact. energy: -1.214 local terms energy: -185.661241 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -9.652 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -418.277645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.277645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.277645 (E_RNA) where: Base-Base interactions energy: -251.327 where: short stacking energy: -112.996 Base-Backbone interact. energy: 1.525 local terms energy: -168.474754 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -248.084994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.084994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.084994 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -85.406 Base-Backbone interact. energy: 3.180 local terms energy: -132.518400 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: 9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -964.312418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.312418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.312418 (E_RNA) where: Base-Base interactions energy: -660.661 where: short stacking energy: -271.389 Base-Backbone interact. energy: -1.788 local terms energy: -301.862794 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -81.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -902.683201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.683201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.683201 (E_RNA) where: Base-Base interactions energy: -600.729 where: short stacking energy: -284.295 Base-Backbone interact. energy: 0.112 local terms energy: -302.066054 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -907.408345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.408345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.408345 (E_RNA) where: Base-Base interactions energy: -603.121 where: short stacking energy: -257.378 Base-Backbone interact. energy: -1.164 local terms energy: -303.122967 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -832.235969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.235969 (E_RNA) where: Base-Base interactions energy: -556.843 where: short stacking energy: -263.028 Base-Backbone interact. energy: -1.149 local terms energy: -274.243880 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -79.208 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -722.220792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.220792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.220792 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -209.772 Base-Backbone interact. energy: 1.027 local terms energy: -248.283941 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -704.616516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.616516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.616516 (E_RNA) where: Base-Base interactions energy: -462.720 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.916 local terms energy: -240.980866 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -546.942329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942329 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -146.505 Base-Backbone interact. energy: -1.208 local terms energy: -204.251554 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -457.045132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.045132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.045132 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -123.461 Base-Backbone interact. energy: 0.620 local terms energy: -174.230035 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -403.216033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.216033 (E_RNA) where: Base-Base interactions energy: -209.802 where: short stacking energy: -114.241 Base-Backbone interact. energy: 4.137 local terms energy: -197.550789 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -285.974627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.974627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.974627 (E_RNA) where: Base-Base interactions energy: -127.033 where: short stacking energy: -76.687 Base-Backbone interact. energy: 0.861 local terms energy: -159.803007 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -954.053103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.053103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.053103 (E_RNA) where: Base-Base interactions energy: -650.278 where: short stacking energy: -265.434 Base-Backbone interact. energy: -0.413 local terms energy: -303.361313 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -78.333 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -914.354806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.354806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.354806 (E_RNA) where: Base-Base interactions energy: -620.247 where: short stacking energy: -282.704 Base-Backbone interact. energy: -0.215 local terms energy: -293.892591 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -878.904044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.904044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.904044 (E_RNA) where: Base-Base interactions energy: -587.825 where: short stacking energy: -242.352 Base-Backbone interact. energy: -1.733 local terms energy: -289.346471 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -70.165 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -856.123170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.123170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.123170 (E_RNA) where: Base-Base interactions energy: -565.147 where: short stacking energy: -255.048 Base-Backbone interact. energy: 0.007 local terms energy: -290.982669 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -747.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112058 (E_RNA) where: Base-Base interactions energy: -492.694 where: short stacking energy: -218.818 Base-Backbone interact. energy: 0.277 local terms energy: -254.694717 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -712.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.725563 (E_RNA) where: Base-Base interactions energy: -485.595 where: short stacking energy: -209.540 Base-Backbone interact. energy: 0.432 local terms energy: -227.562730 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -547.436299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436299 (E_RNA) where: Base-Base interactions energy: -349.197 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.097 local terms energy: -198.336497 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -502.766709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766709 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -129.940 Base-Backbone interact. energy: 2.020 local terms energy: -218.890345 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -394.724342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.724342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724342 (E_RNA) where: Base-Base interactions energy: -208.525 where: short stacking energy: -110.746 Base-Backbone interact. energy: -1.015 local terms energy: -185.184484 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -240.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.471585 (E_RNA) where: Base-Base interactions energy: -85.128 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.801 local terms energy: -154.542736 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -956.495617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.495617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.495617 (E_RNA) where: Base-Base interactions energy: -666.421 where: short stacking energy: -286.575 Base-Backbone interact. energy: -1.184 local terms energy: -288.891228 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -83.037 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -917.754650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.754650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.754650 (E_RNA) where: Base-Base interactions energy: -623.586 where: short stacking energy: -295.483 Base-Backbone interact. energy: -0.992 local terms energy: -293.176019 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -873.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.563630 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -243.110 Base-Backbone interact. energy: -2.022 local terms energy: -274.932602 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -844.190717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.190717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.190717 (E_RNA) where: Base-Base interactions energy: -570.397 where: short stacking energy: -264.405 Base-Backbone interact. energy: 0.366 local terms energy: -274.159168 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -82.799 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -792.600829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.600829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.600829 (E_RNA) where: Base-Base interactions energy: -531.336 where: short stacking energy: -233.277 Base-Backbone interact. energy: -0.001 local terms energy: -261.264339 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -725.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.634145 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -201.525 Base-Backbone interact. energy: 5.850 local terms energy: -230.999915 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.868371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868371 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -154.586 Base-Backbone interact. energy: 0.885 local terms energy: -227.831699 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -28.813 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -472.532370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.532370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.532370 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -122.262 Base-Backbone interact. energy: -2.126 local terms energy: -195.907805 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -407.040069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.040069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.040069 (E_RNA) where: Base-Base interactions energy: -208.701 where: short stacking energy: -110.497 Base-Backbone interact. energy: 1.353 local terms energy: -199.692269 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -242.875802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.875802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.875802 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -70.574 Base-Backbone interact. energy: 2.507 local terms energy: -160.241389 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: 7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -938.253630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.253630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.253630 (E_RNA) where: Base-Base interactions energy: -628.294 where: short stacking energy: -298.250 Base-Backbone interact. energy: -0.568 local terms energy: -309.391261 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -92.619 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -935.308084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.308084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.308084 (E_RNA) where: Base-Base interactions energy: -634.022 where: short stacking energy: -256.594 Base-Backbone interact. energy: -1.831 local terms energy: -299.455180 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -896.552640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.552640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.552640 (E_RNA) where: Base-Base interactions energy: -607.187 where: short stacking energy: -235.765 Base-Backbone interact. energy: -0.469 local terms energy: -288.897272 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -852.262880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.262880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.262880 (E_RNA) where: Base-Base interactions energy: -573.953 where: short stacking energy: -251.236 Base-Backbone interact. energy: -0.642 local terms energy: -277.668058 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -774.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.745528 (E_RNA) where: Base-Base interactions energy: -522.062 where: short stacking energy: -194.171 Base-Backbone interact. energy: -1.044 local terms energy: -251.639364 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -55.966 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -741.223736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223736 (E_RNA) where: Base-Base interactions energy: -510.109 where: short stacking energy: -214.865 Base-Backbone interact. energy: 0.199 local terms energy: -231.313600 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -601.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549530 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -162.609 Base-Backbone interact. energy: -1.215 local terms energy: -200.022876 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -451.452524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.452524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.452524 (E_RNA) where: Base-Base interactions energy: -251.258 where: short stacking energy: -119.771 Base-Backbone interact. energy: -1.167 local terms energy: -199.027405 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -19.146 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -394.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.518300 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -115.801 Base-Backbone interact. energy: 2.324 local terms energy: -191.434940 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -240.650812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.650812 (E_RNA) where: Base-Base interactions energy: -79.286 where: short stacking energy: -72.152 Base-Backbone interact. energy: -2.041 local terms energy: -159.323923 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -933.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.912395 (E_RNA) where: Base-Base interactions energy: -640.090 where: short stacking energy: -284.989 Base-Backbone interact. energy: -1.160 local terms energy: -292.662378 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -83.724 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -905.693699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.693699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.693699 (E_RNA) where: Base-Base interactions energy: -619.364 where: short stacking energy: -248.557 Base-Backbone interact. energy: -1.109 local terms energy: -285.220259 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -70.479 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: 221 Temperature: 1.000000 Total energy: -918.628561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.628561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.628561 (E_RNA) where: Base-Base interactions energy: -635.496 where: short stacking energy: -261.069 Base-Backbone interact. energy: -1.649 local terms energy: -281.483734 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -866.864567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.864567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.864567 (E_RNA) where: Base-Base interactions energy: -590.155 where: short stacking energy: -253.501 Base-Backbone interact. energy: -1.267 local terms energy: -275.442731 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -774.677132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.677132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.677132 (E_RNA) where: Base-Base interactions energy: -524.231 where: short stacking energy: -220.909 Base-Backbone interact. energy: -0.731 local terms energy: -249.715462 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -770.035473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.035473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.035473 (E_RNA) where: Base-Base interactions energy: -517.469 where: short stacking energy: -214.154 Base-Backbone interact. energy: -1.996 local terms energy: -250.570248 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -54.049 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -580.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528171 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -160.897 Base-Backbone interact. energy: -2.009 local terms energy: -218.665268 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -463.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409991 (E_RNA) where: Base-Base interactions energy: -293.475 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.030 local terms energy: -169.904410 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -25.296 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -390.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993190 (E_RNA) where: Base-Base interactions energy: -216.311 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.449 local terms energy: -174.232555 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -18.100 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -238.055774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.055774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.055774 (E_RNA) where: Base-Base interactions energy: -81.420 where: short stacking energy: -63.170 Base-Backbone interact. energy: 1.666 local terms energy: -158.301479 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: 6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -931.077094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.077094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.077094 (E_RNA) where: Base-Base interactions energy: -636.777 where: short stacking energy: -266.372 Base-Backbone interact. energy: -1.216 local terms energy: -293.083856 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -931.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.038542 (E_RNA) where: Base-Base interactions energy: -634.149 where: short stacking energy: -286.560 Base-Backbone interact. energy: -0.532 local terms energy: -296.357964 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -893.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.302114 (E_RNA) where: Base-Base interactions energy: -592.222 where: short stacking energy: -265.355 Base-Backbone interact. energy: 1.387 local terms energy: -302.466431 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -883.131426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.131426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.131426 (E_RNA) where: Base-Base interactions energy: -602.376 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.797 local terms energy: -279.959193 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -793.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.086937 (E_RNA) where: Base-Base interactions energy: -519.436 where: short stacking energy: -224.497 Base-Backbone interact. energy: -0.140 local terms energy: -273.510903 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -733.370621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.370621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.370621 (E_RNA) where: Base-Base interactions energy: -487.185 where: short stacking energy: -211.741 Base-Backbone interact. energy: 0.875 local terms energy: -247.060490 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -586.412412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412412 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -163.142 Base-Backbone interact. energy: -1.636 local terms energy: -219.803059 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -461.819562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.819562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.819562 (E_RNA) where: Base-Base interactions energy: -259.258 where: short stacking energy: -118.837 Base-Backbone interact. energy: -2.139 local terms energy: -200.422160 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -33.919 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -359.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.126459 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -91.416 Base-Backbone interact. energy: -3.098 local terms energy: -168.833712 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -243.209381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.209381 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -65.943 Base-Backbone interact. energy: -1.012 local terms energy: -162.060035 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: 7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -970.907688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.907688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.907688 (E_RNA) where: Base-Base interactions energy: -675.689 where: short stacking energy: -260.180 Base-Backbone interact. energy: -0.969 local terms energy: -294.249841 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -919.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.787316 (E_RNA) where: Base-Base interactions energy: -628.642 where: short stacking energy: -281.554 Base-Backbone interact. energy: 1.105 local terms energy: -292.250570 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -84.140 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -890.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.854069 (E_RNA) where: Base-Base interactions energy: -612.858 where: short stacking energy: -283.453 Base-Backbone interact. energy: -0.671 local terms energy: -277.325646 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -884.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.820260 (E_RNA) where: Base-Base interactions energy: -605.106 where: short stacking energy: -242.474 Base-Backbone interact. energy: -1.923 local terms energy: -277.791454 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -70.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -800.018198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.018198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.018198 (E_RNA) where: Base-Base interactions energy: -543.398 where: short stacking energy: -242.103 Base-Backbone interact. energy: -0.519 local terms energy: -256.100688 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -72.612 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -763.965305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.965305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.965305 (E_RNA) where: Base-Base interactions energy: -507.268 where: short stacking energy: -214.876 Base-Backbone interact. energy: -0.169 local terms energy: -256.528213 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -587.408264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408264 (E_RNA) where: Base-Base interactions energy: -348.440 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.854 local terms energy: -238.114587 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -468.734271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734271 (E_RNA) where: Base-Base interactions energy: -276.116 where: short stacking energy: -132.282 Base-Backbone interact. energy: -2.846 local terms energy: -189.771938 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -396.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642946 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.661 local terms energy: -182.164168 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -256.616909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.616909 (E_RNA) where: Base-Base interactions energy: -92.729 where: short stacking energy: -82.838 Base-Backbone interact. energy: -1.165 local terms energy: -162.723196 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -29.143 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -974.757935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.757935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.757935 (E_RNA) where: Base-Base interactions energy: -677.091 where: short stacking energy: -269.210 Base-Backbone interact. energy: 2.087 local terms energy: -299.753832 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -930.369410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.369410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.369410 (E_RNA) where: Base-Base interactions energy: -613.444 where: short stacking energy: -285.807 Base-Backbone interact. energy: 0.138 local terms energy: -317.063795 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -85.141 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -921.512951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.512951 (E_RNA) where: Base-Base interactions energy: -643.749 where: short stacking energy: -273.332 Base-Backbone interact. energy: -0.120 local terms energy: -277.643705 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -79.090 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -847.366709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.366709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.366709 (E_RNA) where: Base-Base interactions energy: -566.131 where: short stacking energy: -235.935 Base-Backbone interact. energy: 0.214 local terms energy: -281.449426 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -801.760343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.760343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.760343 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -232.057 Base-Backbone interact. energy: -0.546 local terms energy: -258.290536 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -754.904580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.904580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.904580 (E_RNA) where: Base-Base interactions energy: -496.454 where: short stacking energy: -214.724 Base-Backbone interact. energy: 1.918 local terms energy: -260.368551 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -582.949147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949147 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -148.713 Base-Backbone interact. energy: -1.621 local terms energy: -223.551160 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -479.411356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411356 (E_RNA) where: Base-Base interactions energy: -281.933 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.442 local terms energy: -197.920262 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -379.418553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.418553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.418553 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -105.272 Base-Backbone interact. energy: -2.129 local terms energy: -173.179545 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -9.673 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -236.186128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.186128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186128 (E_RNA) where: Base-Base interactions energy: -80.779 where: short stacking energy: -66.857 Base-Backbone interact. energy: -1.572 local terms energy: -153.835141 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: 17.027 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -960.696376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.696376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.696376 (E_RNA) where: Base-Base interactions energy: -664.795 where: short stacking energy: -254.395 Base-Backbone interact. energy: -1.018 local terms energy: -294.883215 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -74.830 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -939.612269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.612269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.612269 (E_RNA) where: Base-Base interactions energy: -642.512 where: short stacking energy: -257.578 Base-Backbone interact. energy: -2.682 local terms energy: -294.418231 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -908.837082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.837082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.837082 (E_RNA) where: Base-Base interactions energy: -606.533 where: short stacking energy: -277.032 Base-Backbone interact. energy: 1.264 local terms energy: -303.568991 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -860.818267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.818267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.818267 (E_RNA) where: Base-Base interactions energy: -580.157 where: short stacking energy: -265.544 Base-Backbone interact. energy: -0.992 local terms energy: -279.670212 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -828.114516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.114516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.114516 (E_RNA) where: Base-Base interactions energy: -558.264 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.715 local terms energy: -269.135341 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -64.910 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: 225 Temperature: 1.150000 Total energy: -752.383597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.383597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.383597 (E_RNA) where: Base-Base interactions energy: -508.611 where: short stacking energy: -221.352 Base-Backbone interact. energy: -1.019 local terms energy: -242.754162 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -58.796 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -574.032333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032333 (E_RNA) where: Base-Base interactions energy: -361.840 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.525 local terms energy: -211.667584 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -30.940 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -464.942538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.942538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.942538 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -126.865 Base-Backbone interact. energy: 0.738 local terms energy: -195.640478 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -388.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314536 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -104.886 Base-Backbone interact. energy: 1.817 local terms energy: -198.341648 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -262.735056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735056 (E_RNA) where: Base-Base interactions energy: -109.275 where: short stacking energy: -81.063 Base-Backbone interact. energy: -0.659 local terms energy: -152.801303 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: 4.755 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -965.306085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.306085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.306085 (E_RNA) where: Base-Base interactions energy: -675.713 where: short stacking energy: -266.037 Base-Backbone interact. energy: -1.366 local terms energy: -288.226805 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -924.750967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.750967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.750967 (E_RNA) where: Base-Base interactions energy: -640.921 where: short stacking energy: -269.436 Base-Backbone interact. energy: -0.791 local terms energy: -283.039047 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -873.716225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.716225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.716225 (E_RNA) where: Base-Base interactions energy: -586.336 where: short stacking energy: -269.247 Base-Backbone interact. energy: 1.090 local terms energy: -288.470482 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -882.192979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.192979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.192979 (E_RNA) where: Base-Base interactions energy: -582.807 where: short stacking energy: -250.116 Base-Backbone interact. energy: -0.283 local terms energy: -299.103315 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -81.284 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -834.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.341524 (E_RNA) where: Base-Base interactions energy: -591.803 where: short stacking energy: -245.838 Base-Backbone interact. energy: -1.871 local terms energy: -240.666780 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -740.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.435709 (E_RNA) where: Base-Base interactions energy: -482.370 where: short stacking energy: -209.265 Base-Backbone interact. energy: 0.569 local terms energy: -258.634655 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -582.304616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304616 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.800 local terms energy: -233.201885 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -502.278144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.278144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.278144 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.165 local terms energy: -216.656833 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -32.828 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -391.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885737 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.466 local terms energy: -174.598465 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -4.064 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -244.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.596422 (E_RNA) where: Base-Base interactions energy: -78.395 where: short stacking energy: -70.833 Base-Backbone interact. energy: -1.465 local terms energy: -164.735997 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -973.476337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.476337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.476337 (E_RNA) where: Base-Base interactions energy: -686.107 where: short stacking energy: -254.273 Base-Backbone interact. energy: 1.371 local terms energy: -288.740340 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -923.319994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.319994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.319994 (E_RNA) where: Base-Base interactions energy: -633.425 where: short stacking energy: -264.638 Base-Backbone interact. energy: -2.084 local terms energy: -287.811106 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -849.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.544613 (E_RNA) where: Base-Base interactions energy: -572.462 where: short stacking energy: -259.413 Base-Backbone interact. energy: -0.627 local terms energy: -276.456354 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -884.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.890369 (E_RNA) where: Base-Base interactions energy: -598.748 where: short stacking energy: -255.700 Base-Backbone interact. energy: -0.875 local terms energy: -285.266709 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -87.770 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -807.294657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.294657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.294657 (E_RNA) where: Base-Base interactions energy: -537.786 where: short stacking energy: -229.449 Base-Backbone interact. energy: 1.253 local terms energy: -270.760921 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -65.145 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -727.911994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.911994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911994 (E_RNA) where: Base-Base interactions energy: -488.429 where: short stacking energy: -208.373 Base-Backbone interact. energy: -0.731 local terms energy: -238.752516 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -50.320 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -572.018749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018749 (E_RNA) where: Base-Base interactions energy: -358.565 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.183 local terms energy: -213.271074 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -483.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617008 (E_RNA) where: Base-Base interactions energy: -307.089 where: short stacking energy: -127.744 Base-Backbone interact. energy: -2.765 local terms energy: -173.762765 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -14.721 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -391.558852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558852 (E_RNA) where: Base-Base interactions energy: -206.040 where: short stacking energy: -115.332 Base-Backbone interact. energy: 1.901 local terms energy: -187.420037 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -229.172929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.172929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.172929 (E_RNA) where: Base-Base interactions energy: -80.535 where: short stacking energy: -70.114 Base-Backbone interact. energy: 1.537 local terms energy: -150.175283 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -965.106889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.106889 (E_RNA) where: Base-Base interactions energy: -698.436 where: short stacking energy: -265.328 Base-Backbone interact. energy: -1.017 local terms energy: -265.653674 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -72.823 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -930.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.226164 (E_RNA) where: Base-Base interactions energy: -638.078 where: short stacking energy: -280.026 Base-Backbone interact. energy: -2.550 local terms energy: -289.598409 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -77.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -894.739097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.739097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.739097 (E_RNA) where: Base-Base interactions energy: -617.402 where: short stacking energy: -273.608 Base-Backbone interact. energy: -0.508 local terms energy: -276.829170 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -839.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.278698 (E_RNA) where: Base-Base interactions energy: -573.545 where: short stacking energy: -246.700 Base-Backbone interact. energy: -1.377 local terms energy: -264.356268 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -785.006659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.006659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.006659 (E_RNA) where: Base-Base interactions energy: -535.086 where: short stacking energy: -216.607 Base-Backbone interact. energy: -1.689 local terms energy: -248.231354 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -55.280 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -749.043311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.043311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.043311 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -205.568 Base-Backbone interact. energy: -0.581 local terms energy: -257.546055 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -521.833857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833857 (E_RNA) where: Base-Base interactions energy: -311.470 where: short stacking energy: -140.928 Base-Backbone interact. energy: -2.743 local terms energy: -207.621264 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -12.573 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -546.336036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336036 (E_RNA) where: Base-Base interactions energy: -351.116 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.160 local terms energy: -195.060547 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -356.375259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375259 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -96.883 Base-Backbone interact. energy: -1.807 local terms energy: -170.781849 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -250.670393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.670393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.670393 (E_RNA) where: Base-Base interactions energy: -86.455 where: short stacking energy: -71.302 Base-Backbone interact. energy: 1.997 local terms energy: -166.212245 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: 7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -976.494280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.494280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.494280 (E_RNA) where: Base-Base interactions energy: -699.535 where: short stacking energy: -260.837 Base-Backbone interact. energy: -0.033 local terms energy: -276.925726 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -888.668263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.668263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.668263 (E_RNA) where: Base-Base interactions energy: -587.464 where: short stacking energy: -257.628 Base-Backbone interact. energy: -0.726 local terms energy: -300.478016 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -77.824 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -926.193448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.193448 (E_RNA) where: Base-Base interactions energy: -631.519 where: short stacking energy: -268.097 Base-Backbone interact. energy: -0.017 local terms energy: -294.657354 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -74.883 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -869.303125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.303125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.303125 (E_RNA) where: Base-Base interactions energy: -577.579 where: short stacking energy: -246.275 Base-Backbone interact. energy: -0.749 local terms energy: -290.975224 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -788.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.614693 (E_RNA) where: Base-Base interactions energy: -533.543 where: short stacking energy: -226.529 Base-Backbone interact. energy: -0.905 local terms energy: -254.166259 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -62.274 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -735.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.405391 (E_RNA) where: Base-Base interactions energy: -482.624 where: short stacking energy: -204.490 Base-Backbone interact. energy: -1.244 local terms energy: -251.536841 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -59.529 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -496.602089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602089 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -133.671 Base-Backbone interact. energy: -1.279 local terms energy: -198.570489 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -565.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756872 (E_RNA) where: Base-Base interactions energy: -353.266 where: short stacking energy: -155.603 Base-Backbone interact. energy: 2.065 local terms energy: -214.555651 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -343.085190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.085190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.085190 (E_RNA) where: Base-Base interactions energy: -175.962 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.932 local terms energy: -166.191171 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -1.998 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -241.923757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.923757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923757 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -71.606 Base-Backbone interact. energy: 0.390 local terms energy: -156.346961 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: 11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -966.258549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.258549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.258549 (E_RNA) where: Base-Base interactions energy: -674.998 where: short stacking energy: -260.561 Base-Backbone interact. energy: -0.454 local terms energy: -290.806160 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -892.227642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.227642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.227642 (E_RNA) where: Base-Base interactions energy: -610.938 where: short stacking energy: -253.971 Base-Backbone interact. energy: -1.015 local terms energy: -280.274157 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -79.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -901.043486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.043486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.043486 (E_RNA) where: Base-Base interactions energy: -615.782 where: short stacking energy: -274.528 Base-Backbone interact. energy: -2.043 local terms energy: -283.218001 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -862.467416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.467416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.467416 (E_RNA) where: Base-Base interactions energy: -573.555 where: short stacking energy: -255.752 Base-Backbone interact. energy: -0.304 local terms energy: -288.608424 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -727.945686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.945686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.945686 (E_RNA) where: Base-Base interactions energy: -489.293 where: short stacking energy: -208.144 Base-Backbone interact. energy: -1.425 local terms energy: -237.227252 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -641.251388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.251388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.251388 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.761 local terms energy: -212.549475 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -44.464 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -586.983989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983989 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -169.980 Base-Backbone interact. energy: 4.204 local terms energy: -230.496921 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -476.567057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.567057 (E_RNA) where: Base-Base interactions energy: -296.448 where: short stacking energy: -131.985 Base-Backbone interact. energy: -1.558 local terms energy: -178.561207 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -367.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744482 (E_RNA) where: Base-Base interactions energy: -189.123 where: short stacking energy: -98.311 Base-Backbone interact. energy: -1.061 local terms energy: -177.560318 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -213.951258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.951258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.951258 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.977 local terms energy: -140.738638 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: 8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -957.456278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.456278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.456278 (E_RNA) where: Base-Base interactions energy: -663.897 where: short stacking energy: -253.925 Base-Backbone interact. energy: 0.946 local terms energy: -294.506110 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -67.428 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -938.536693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.536693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.536693 (E_RNA) where: Base-Base interactions energy: -641.229 where: short stacking energy: -273.847 Base-Backbone interact. energy: -2.302 local terms energy: -295.005455 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -887.676417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.676417 (E_RNA) where: Base-Base interactions energy: -584.939 where: short stacking energy: -250.887 Base-Backbone interact. energy: -0.211 local terms energy: -302.526376 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -855.511329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.511329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.511329 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -259.538 Base-Backbone interact. energy: 0.018 local terms energy: -289.774184 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -779.435152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.435152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.435152 (E_RNA) where: Base-Base interactions energy: -513.312 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.281 local terms energy: -265.841939 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -688.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.281583 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -204.893 Base-Backbone interact. energy: -0.312 local terms energy: -238.170438 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -42.123 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -584.453141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453141 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -157.891 Base-Backbone interact. energy: -2.177 local terms energy: -206.142334 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -420.416748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.416748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.416748 (E_RNA) where: Base-Base interactions energy: -231.745 where: short stacking energy: -108.484 Base-Backbone interact. energy: 3.965 local terms energy: -192.636055 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -337.979521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.979521 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -95.346 Base-Backbone interact. energy: -1.229 local terms energy: -164.851455 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -243.852693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.852693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.852693 (E_RNA) where: Base-Base interactions energy: -80.760 where: short stacking energy: -77.113 Base-Backbone interact. energy: 0.124 local terms energy: -163.216834 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: 3.556 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -947.827702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.827702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.827702 (E_RNA) where: Base-Base interactions energy: -647.851 where: short stacking energy: -261.198 Base-Backbone interact. energy: -1.716 local terms energy: -298.261040 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -76.148 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -941.432294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.432294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.432294 (E_RNA) where: Base-Base interactions energy: -658.550 where: short stacking energy: -269.942 Base-Backbone interact. energy: -1.330 local terms energy: -281.552003 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -71.740 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -888.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.824827 (E_RNA) where: Base-Base interactions energy: -590.141 where: short stacking energy: -260.087 Base-Backbone interact. energy: -1.122 local terms energy: -297.562210 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -894.900173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.900173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.900173 (E_RNA) where: Base-Base interactions energy: -594.136 where: short stacking energy: -271.080 Base-Backbone interact. energy: -1.188 local terms energy: -299.576041 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -86.189 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -726.585318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.585318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.585318 (E_RNA) where: Base-Base interactions energy: -475.954 where: short stacking energy: -197.992 Base-Backbone interact. energy: -1.738 local terms energy: -248.893036 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -673.370498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.370498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.370498 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -187.397 Base-Backbone interact. energy: -2.139 local terms energy: -226.070085 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.034 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -610.700769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700769 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.007 local terms energy: -216.853309 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -42.727 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -417.123563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.123563 (E_RNA) where: Base-Base interactions energy: -237.856 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.631 local terms energy: -178.635687 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -9.522 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -335.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345528 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -84.408 Base-Backbone interact. energy: -1.368 local terms energy: -164.425316 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -231.157822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.157822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.157822 (E_RNA) where: Base-Base interactions energy: -83.604 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.138 local terms energy: -147.415120 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: 9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -952.258802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.258802 (E_RNA) where: Base-Base interactions energy: -651.347 where: short stacking energy: -281.431 Base-Backbone interact. energy: -0.819 local terms energy: -300.092237 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -80.821 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -937.017185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.017185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.017185 (E_RNA) where: Base-Base interactions energy: -655.848 where: short stacking energy: -262.484 Base-Backbone interact. energy: -2.091 local terms energy: -279.078282 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -878.440947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.440947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.440947 (E_RNA) where: Base-Base interactions energy: -581.160 where: short stacking energy: -263.166 Base-Backbone interact. energy: 0.553 local terms energy: -297.834347 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -85.187 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -880.805258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.805258 (E_RNA) where: Base-Base interactions energy: -588.593 where: short stacking energy: -266.700 Base-Backbone interact. energy: -0.904 local terms energy: -291.308176 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -749.756118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.756118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.756118 (E_RNA) where: Base-Base interactions energy: -507.836 where: short stacking energy: -215.111 Base-Backbone interact. energy: -1.051 local terms energy: -240.868922 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -687.445434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.445434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.445434 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -204.840 Base-Backbone interact. energy: 0.128 local terms energy: -236.912598 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -47.458 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -601.114240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114240 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -150.310 Base-Backbone interact. energy: -1.975 local terms energy: -229.603573 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -31.524 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -406.917348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.917348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.917348 (E_RNA) where: Base-Base interactions energy: -214.041 where: short stacking energy: -96.652 Base-Backbone interact. energy: -2.731 local terms energy: -190.145241 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -9.214 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -368.298009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298009 (E_RNA) where: Base-Base interactions energy: -182.528 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.983 local terms energy: -184.787281 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -233.944417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.944417 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.173 local terms energy: -158.093237 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: 13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -950.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.408657 (E_RNA) where: Base-Base interactions energy: -651.367 where: short stacking energy: -282.630 Base-Backbone interact. energy: -2.447 local terms energy: -296.594691 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -953.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.176751 (E_RNA) where: Base-Base interactions energy: -665.760 where: short stacking energy: -254.198 Base-Backbone interact. energy: 0.069 local terms energy: -287.486716 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -884.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.360211 (E_RNA) where: Base-Base interactions energy: -596.222 where: short stacking energy: -262.906 Base-Backbone interact. energy: -0.767 local terms energy: -287.370778 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -84.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -872.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.107500 (E_RNA) where: Base-Base interactions energy: -578.736 where: short stacking energy: -261.640 Base-Backbone interact. energy: -1.040 local terms energy: -292.331355 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -751.263494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.263494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.263494 (E_RNA) where: Base-Base interactions energy: -476.260 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.061 local terms energy: -274.942973 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -61.918 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -635.163253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.163253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.163253 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -184.842 Base-Backbone interact. energy: -0.508 local terms energy: -220.334013 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -44.013 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -612.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549742 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -164.050 Base-Backbone interact. energy: 0.944 local terms energy: -230.156366 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -40.649 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -412.616806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.616806 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -126.930 Base-Backbone interact. energy: 0.556 local terms energy: -189.994227 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -379.132748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.132748 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.820 local terms energy: -162.745576 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -265.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944297 (E_RNA) where: Base-Base interactions energy: -100.368 where: short stacking energy: -69.689 Base-Backbone interact. energy: 1.341 local terms energy: -166.917566 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: 6.653 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -961.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.175669 (E_RNA) where: Base-Base interactions energy: -649.986 where: short stacking energy: -275.985 Base-Backbone interact. energy: -0.477 local terms energy: -310.712422 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -910.647354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.647354 (E_RNA) where: Base-Base interactions energy: -644.217 where: short stacking energy: -241.824 Base-Backbone interact. energy: -1.773 local terms energy: -264.657459 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -899.593737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.593737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.593737 (E_RNA) where: Base-Base interactions energy: -615.205 where: short stacking energy: -263.953 Base-Backbone interact. energy: -0.429 local terms energy: -283.959986 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -86.036 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -851.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.975428 (E_RNA) where: Base-Base interactions energy: -561.865 where: short stacking energy: -263.505 Base-Backbone interact. energy: 1.979 local terms energy: -292.089807 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -72.870 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -740.417507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.417507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.417507 (E_RNA) where: Base-Base interactions energy: -492.699 where: short stacking energy: -194.445 Base-Backbone interact. energy: -1.311 local terms energy: -246.408134 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -42.084 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -658.842828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.842828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.842828 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -175.456 Base-Backbone interact. energy: -0.897 local terms energy: -244.012876 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -623.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.163909 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -184.052 Base-Backbone interact. energy: -1.731 local terms energy: -216.531091 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -32.727 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -439.807119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.807119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.807119 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.130 local terms energy: -200.162670 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -14.814 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -392.435396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.435396 (E_RNA) where: Base-Base interactions energy: -204.747 where: short stacking energy: -109.123 Base-Backbone interact. energy: 0.259 local terms energy: -187.947407 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -267.435135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435135 (E_RNA) where: Base-Base interactions energy: -120.107 where: short stacking energy: -76.666 Base-Backbone interact. energy: -1.165 local terms energy: -146.162421 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -954.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.387757 (E_RNA) where: Base-Base interactions energy: -648.269 where: short stacking energy: -258.398 Base-Backbone interact. energy: -0.123 local terms energy: -305.995282 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -939.151342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.151342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.151342 (E_RNA) where: Base-Base interactions energy: -671.538 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.078 local terms energy: -267.534637 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -902.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.315492 (E_RNA) where: Base-Base interactions energy: -603.519 where: short stacking energy: -257.586 Base-Backbone interact. energy: -1.353 local terms energy: -297.443091 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -84.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -840.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.463316 (E_RNA) where: Base-Base interactions energy: -556.577 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.625 local terms energy: -283.261182 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -67.936 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -736.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.332622 (E_RNA) where: Base-Base interactions energy: -481.514 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.225 local terms energy: -254.593139 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -55.919 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -685.741102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.741102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.741102 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -180.915 Base-Backbone interact. energy: -0.461 local terms energy: -240.080036 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -621.938255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.938255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.938255 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -158.515 Base-Backbone interact. energy: -1.232 local terms energy: -215.499963 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -445.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852524 (E_RNA) where: Base-Base interactions energy: -262.219 where: short stacking energy: -130.793 Base-Backbone interact. energy: 0.064 local terms energy: -183.697170 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -452.890650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.890650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890650 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.347 local terms energy: -177.190922 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -9.239 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -243.375236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.375236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.375236 (E_RNA) where: Base-Base interactions energy: -102.484 where: short stacking energy: -66.026 Base-Backbone interact. energy: 0.925 local terms energy: -141.816037 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: 18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -955.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.045157 (E_RNA) where: Base-Base interactions energy: -648.021 where: short stacking energy: -272.412 Base-Backbone interact. energy: -2.056 local terms energy: -304.968474 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -960.441973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.441973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.441973 (E_RNA) where: Base-Base interactions energy: -673.510 where: short stacking energy: -245.607 Base-Backbone interact. energy: -1.273 local terms energy: -285.658239 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -906.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.325963 (E_RNA) where: Base-Base interactions energy: -617.414 where: short stacking energy: -264.842 Base-Backbone interact. energy: 0.074 local terms energy: -288.985846 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -873.724596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.724596 (E_RNA) where: Base-Base interactions energy: -612.389 where: short stacking energy: -267.730 Base-Backbone interact. energy: -0.955 local terms energy: -260.380852 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -730.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.084006 (E_RNA) where: Base-Base interactions energy: -479.651 where: short stacking energy: -215.719 Base-Backbone interact. energy: -0.741 local terms energy: -249.691388 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -49.280 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -654.899360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.899360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.899360 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -168.570 Base-Backbone interact. energy: -1.250 local terms energy: -230.960376 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -640.281512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.281512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.281512 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -167.576 Base-Backbone interact. energy: -1.137 local terms energy: -205.193754 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -439.994912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.994912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994912 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -128.298 Base-Backbone interact. energy: 0.455 local terms energy: -196.030418 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -23.181 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -420.025503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025503 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -125.081 Base-Backbone interact. energy: -1.060 local terms energy: -178.733548 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -246.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.555705 (E_RNA) where: Base-Base interactions energy: -89.663 where: short stacking energy: -81.006 Base-Backbone interact. energy: -2.120 local terms energy: -154.772364 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -967.837887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.837887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.837887 (E_RNA) where: Base-Base interactions energy: -660.513 where: short stacking energy: -278.868 Base-Backbone interact. energy: -2.213 local terms energy: -305.111912 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -939.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.661870 (E_RNA) where: Base-Base interactions energy: -642.932 where: short stacking energy: -260.407 Base-Backbone interact. energy: 0.813 local terms energy: -297.542780 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -916.189590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.189590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.189590 (E_RNA) where: Base-Base interactions energy: -631.593 where: short stacking energy: -283.546 Base-Backbone interact. energy: -1.010 local terms energy: -283.586342 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -85.383 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -869.007490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.007490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.007490 (E_RNA) where: Base-Base interactions energy: -597.814 where: short stacking energy: -238.058 Base-Backbone interact. energy: -0.899 local terms energy: -270.294617 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -744.614075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.614075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.614075 (E_RNA) where: Base-Base interactions energy: -504.411 where: short stacking energy: -224.297 Base-Backbone interact. energy: -0.295 local terms energy: -239.908602 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -638.956900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.956900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.956900 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.911 local terms energy: -214.228640 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -646.423513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.423513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.423513 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -181.434 Base-Backbone interact. energy: -0.006 local terms energy: -215.601237 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.460 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -437.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.991533 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -118.734 Base-Backbone interact. energy: -1.186 local terms energy: -188.433625 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -21.940 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -402.604850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.604850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.604850 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -130.338 Base-Backbone interact. energy: 1.827 local terms energy: -177.582035 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -246.425092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.425092 (E_RNA) where: Base-Base interactions energy: -80.550 where: short stacking energy: -73.100 Base-Backbone interact. energy: 1.042 local terms energy: -166.917842 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -984.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.001121 (E_RNA) where: Base-Base interactions energy: -678.872 where: short stacking energy: -276.372 Base-Backbone interact. energy: -0.433 local terms energy: -304.696946 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -77.010 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -941.315753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.315753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.315753 (E_RNA) where: Base-Base interactions energy: -656.818 where: short stacking energy: -269.685 Base-Backbone interact. energy: -0.912 local terms energy: -283.586379 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -76.533 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -888.845146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.845146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.845146 (E_RNA) where: Base-Base interactions energy: -601.631 where: short stacking energy: -265.862 Base-Backbone interact. energy: -1.031 local terms energy: -286.183201 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -906.753594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.753594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.753594 (E_RNA) where: Base-Base interactions energy: -614.820 where: short stacking energy: -270.295 Base-Backbone interact. energy: -0.608 local terms energy: -291.325711 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -732.112554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.112554 (E_RNA) where: Base-Base interactions energy: -485.802 where: short stacking energy: -217.447 Base-Backbone interact. energy: -1.495 local terms energy: -244.815605 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -683.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.685152 (E_RNA) where: Base-Base interactions energy: -450.419 where: short stacking energy: -189.780 Base-Backbone interact. energy: -0.536 local terms energy: -232.731005 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -47.507 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -637.053786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.053786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.053786 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -185.246 Base-Backbone interact. energy: -0.134 local terms energy: -222.511522 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -44.911 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -446.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547587 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -123.671 Base-Backbone interact. energy: -1.964 local terms energy: -185.737182 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -418.410153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.410153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.410153 (E_RNA) where: Base-Base interactions energy: -230.061 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.128 local terms energy: -188.221153 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -28.132 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -239.777563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.777563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.777563 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -86.636 Base-Backbone interact. energy: 1.163 local terms energy: -144.113822 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: 7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -969.570657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.570657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.570657 (E_RNA) where: Base-Base interactions energy: -677.984 where: short stacking energy: -287.464 Base-Backbone interact. energy: -0.765 local terms energy: -290.821572 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -927.251510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.251510 (E_RNA) where: Base-Base interactions energy: -643.489 where: short stacking energy: -267.760 Base-Backbone interact. energy: -1.069 local terms energy: -282.692803 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -910.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.061224 (E_RNA) where: Base-Base interactions energy: -607.381 where: short stacking energy: -256.951 Base-Backbone interact. energy: -0.538 local terms energy: -302.143141 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -92.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -840.694102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.694102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.694102 (E_RNA) where: Base-Base interactions energy: -561.982 where: short stacking energy: -240.820 Base-Backbone interact. energy: -1.689 local terms energy: -277.022455 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -720.119376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.119376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.119376 (E_RNA) where: Base-Base interactions energy: -484.675 where: short stacking energy: -207.198 Base-Backbone interact. energy: -1.211 local terms energy: -234.233626 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -696.851248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.851248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.851248 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.474 local terms energy: -223.340032 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -675.702284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.702284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.702284 (E_RNA) where: Base-Base interactions energy: -458.667 where: short stacking energy: -187.483 Base-Backbone interact. energy: 0.584 local terms energy: -217.619670 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -420.769127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.769127 (E_RNA) where: Base-Base interactions energy: -229.749 where: short stacking energy: -115.575 Base-Backbone interact. energy: 2.624 local terms energy: -193.644426 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -345.806158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.806158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806158 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -107.506 Base-Backbone interact. energy: -0.431 local terms energy: -160.653626 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -237.077363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.077363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077363 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -50.102 Base-Backbone interact. energy: 3.237 local terms energy: -160.515110 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: 6.945 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -972.118733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.118733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.118733 (E_RNA) where: Base-Base interactions energy: -667.135 where: short stacking energy: -276.932 Base-Backbone interact. energy: -0.951 local terms energy: -304.032496 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -81.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -920.444723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.444723 (E_RNA) where: Base-Base interactions energy: -654.047 where: short stacking energy: -255.055 Base-Backbone interact. energy: 0.468 local terms energy: -266.865985 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -68.926 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -905.850328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.850328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.850328 (E_RNA) where: Base-Base interactions energy: -615.110 where: short stacking energy: -256.066 Base-Backbone interact. energy: -1.530 local terms energy: -289.210365 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -834.828409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.828409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.828409 (E_RNA) where: Base-Base interactions energy: -561.079 where: short stacking energy: -252.313 Base-Backbone interact. energy: -0.540 local terms energy: -273.210049 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -719.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.895719 (E_RNA) where: Base-Base interactions energy: -483.993 where: short stacking energy: -210.283 Base-Backbone interact. energy: -0.959 local terms energy: -234.943209 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -58.396 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -691.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.756451 (E_RNA) where: Base-Base interactions energy: -458.948 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.421 local terms energy: -232.387448 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -649.789955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.789955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.789955 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -188.905 Base-Backbone interact. energy: -0.561 local terms energy: -227.977896 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -48.835 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -418.749347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.749347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.749347 (E_RNA) where: Base-Base interactions energy: -212.670 where: short stacking energy: -111.189 Base-Backbone interact. energy: 0.936 local terms energy: -207.015892 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -348.953742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.953742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953742 (E_RNA) where: Base-Base interactions energy: -186.877 where: short stacking energy: -79.311 Base-Backbone interact. energy: -1.563 local terms energy: -160.513433 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: 0.639 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -258.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.444308 (E_RNA) where: Base-Base interactions energy: -119.600 where: short stacking energy: -83.925 Base-Backbone interact. energy: -3.051 local terms energy: -135.793359 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: 9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -959.175070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.175070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.175070 (E_RNA) where: Base-Base interactions energy: -671.015 where: short stacking energy: -280.026 Base-Backbone interact. energy: -3.278 local terms energy: -284.881674 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -73.428 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -954.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.595005 (E_RNA) where: Base-Base interactions energy: -683.173 where: short stacking energy: -271.865 Base-Backbone interact. energy: 6.878 local terms energy: -278.299834 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -75.269 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: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -912.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.740935 (E_RNA) where: Base-Base interactions energy: -626.527 where: short stacking energy: -266.447 Base-Backbone interact. energy: -0.568 local terms energy: -285.646872 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -841.676953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.676953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.676953 (E_RNA) where: Base-Base interactions energy: -542.592 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.532 local terms energy: -298.552377 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -710.161488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.161488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.161488 (E_RNA) where: Base-Base interactions energy: -473.561 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.867 local terms energy: -235.734139 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -722.420938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.420938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.420938 (E_RNA) where: Base-Base interactions energy: -472.196 where: short stacking energy: -237.854 Base-Backbone interact. energy: -0.652 local terms energy: -249.572491 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -60.345 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -625.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403782 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.291 local terms energy: -218.628627 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -439.324132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324132 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -123.041 Base-Backbone interact. energy: 0.522 local terms energy: -193.405418 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -412.428909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.428909 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -103.393 Base-Backbone interact. energy: -1.279 local terms energy: -197.650889 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -238.155181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.155181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.155181 (E_RNA) where: Base-Base interactions energy: -98.324 where: short stacking energy: -60.174 Base-Backbone interact. energy: 2.895 local terms energy: -142.725878 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: 13.908 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: 243 Temperature: 0.900000 Total energy: -991.289470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.289470 (E_RNA) where: Base-Base interactions energy: -676.790 where: short stacking energy: -290.518 Base-Backbone interact. energy: -1.517 local terms energy: -312.982632 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -951.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.239471 (E_RNA) where: Base-Base interactions energy: -682.954 where: short stacking energy: -260.126 Base-Backbone interact. energy: 8.675 local terms energy: -276.960584 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -73.285 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -921.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.914266 (E_RNA) where: Base-Base interactions energy: -627.769 where: short stacking energy: -256.798 Base-Backbone interact. energy: -1.595 local terms energy: -292.550702 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -85.329 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -870.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.676138 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -262.266 Base-Backbone interact. energy: -1.159 local terms energy: -282.579635 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -741.583913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.583913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.583913 (E_RNA) where: Base-Base interactions energy: -484.925 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.930 local terms energy: -255.729460 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -724.767955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.767955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.767955 (E_RNA) where: Base-Base interactions energy: -479.762 where: short stacking energy: -206.976 Base-Backbone interact. energy: -0.865 local terms energy: -244.141038 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -57.356 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -610.372289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372289 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.719 local terms energy: -220.142657 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -436.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955954 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.457 local terms energy: -204.873426 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -379.074948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074948 (E_RNA) where: Base-Base interactions energy: -192.492 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.097 local terms energy: -186.485844 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -227.663299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.663299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.663299 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -55.023 Base-Backbone interact. energy: 0.783 local terms energy: -152.953082 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: 0.227 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -966.756375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.756375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.756375 (E_RNA) where: Base-Base interactions energy: -677.923 where: short stacking energy: -276.987 Base-Backbone interact. energy: -0.803 local terms energy: -288.030798 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -939.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.194755 (E_RNA) where: Base-Base interactions energy: -652.218 where: short stacking energy: -256.680 Base-Backbone interact. energy: 7.785 local terms energy: -294.761452 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -897.258376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.258376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.258376 (E_RNA) where: Base-Base interactions energy: -592.361 where: short stacking energy: -253.623 Base-Backbone interact. energy: -0.683 local terms energy: -304.213887 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -862.381505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.381505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.381505 (E_RNA) where: Base-Base interactions energy: -564.488 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.199 local terms energy: -297.694774 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -760.600394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.600394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.600394 (E_RNA) where: Base-Base interactions energy: -514.052 where: short stacking energy: -217.689 Base-Backbone interact. energy: -1.703 local terms energy: -244.845382 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -681.627429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.627429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.627429 (E_RNA) where: Base-Base interactions energy: -455.965 where: short stacking energy: -191.408 Base-Backbone interact. energy: -0.730 local terms energy: -224.932015 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -578.471496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.471496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471496 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.556 local terms energy: -206.398759 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -30.285 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -436.605531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.605531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.605531 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.966 local terms energy: -191.335513 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -396.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.551733 (E_RNA) where: Base-Base interactions energy: -232.777 where: short stacking energy: -107.089 Base-Backbone interact. energy: 0.911 local terms energy: -164.685604 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -240.682798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.682798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.682798 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.311 local terms energy: -145.291946 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: 5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -981.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.831457 (E_RNA) where: Base-Base interactions energy: -684.339 where: short stacking energy: -279.102 Base-Backbone interact. energy: -1.442 local terms energy: -296.050312 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -948.505193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.505193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.505193 (E_RNA) where: Base-Base interactions energy: -665.556 where: short stacking energy: -253.490 Base-Backbone interact. energy: 5.492 local terms energy: -288.441562 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -68.830 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -881.220333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.220333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.220333 (E_RNA) where: Base-Base interactions energy: -612.105 where: short stacking energy: -255.183 Base-Backbone interact. energy: -1.496 local terms energy: -267.619709 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -857.285512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.285512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.285512 (E_RNA) where: Base-Base interactions energy: -553.363 where: short stacking energy: -245.740 Base-Backbone interact. energy: -0.971 local terms energy: -302.951675 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -777.606174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.606174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606174 (E_RNA) where: Base-Base interactions energy: -523.217 where: short stacking energy: -203.203 Base-Backbone interact. energy: -0.934 local terms energy: -253.455632 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -703.792962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.792962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.792962 (E_RNA) where: Base-Base interactions energy: -462.733 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.365 local terms energy: -240.694935 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -572.599689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599689 (E_RNA) where: Base-Base interactions energy: -356.783 where: short stacking energy: -164.251 Base-Backbone interact. energy: 1.946 local terms energy: -217.763115 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -39.692 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.367476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.367476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.367476 (E_RNA) where: Base-Base interactions energy: -297.345 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.730 local terms energy: -207.292616 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -379.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.131804 (E_RNA) where: Base-Base interactions energy: -219.878 where: short stacking energy: -102.109 Base-Backbone interact. energy: 0.950 local terms energy: -160.203678 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -231.432651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.432651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432651 (E_RNA) where: Base-Base interactions energy: -85.505 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.835 local terms energy: -145.092884 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: 11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -955.122722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.122722 (E_RNA) where: Base-Base interactions energy: -651.614 where: short stacking energy: -253.616 Base-Backbone interact. energy: 6.763 local terms energy: -310.272217 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -971.654404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.654404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.654404 (E_RNA) where: Base-Base interactions energy: -688.673 where: short stacking energy: -280.859 Base-Backbone interact. energy: -1.278 local terms energy: -281.703590 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -75.588 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -889.053899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.053899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.053899 (E_RNA) where: Base-Base interactions energy: -604.626 where: short stacking energy: -265.767 Base-Backbone interact. energy: -1.036 local terms energy: -283.391568 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -79.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -875.047812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.047812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.047812 (E_RNA) where: Base-Base interactions energy: -573.727 where: short stacking energy: -269.520 Base-Backbone interact. energy: -1.600 local terms energy: -299.721355 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -84.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -771.918525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.918525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.918525 (E_RNA) where: Base-Base interactions energy: -528.676 where: short stacking energy: -210.154 Base-Backbone interact. energy: 0.087 local terms energy: -243.329255 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -56.794 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -685.703325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.703325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.703325 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -197.739 Base-Backbone interact. energy: -1.273 local terms energy: -224.488118 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -42.794 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -583.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823883 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -168.048 Base-Backbone interact. energy: -1.828 local terms energy: -203.963947 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -34.750 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -503.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.161297 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.527 local terms energy: -195.259755 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -430.187644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.187644 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.560 local terms energy: -180.388994 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -256.465967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465967 (E_RNA) where: Base-Base interactions energy: -90.019 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.340 local terms energy: -166.107166 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -21.314 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -970.698483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.698483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.698483 (E_RNA) where: Base-Base interactions energy: -679.489 where: short stacking energy: -265.284 Base-Backbone interact. energy: 6.502 local terms energy: -297.711486 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -76.658 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -953.023481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.023481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.023481 (E_RNA) where: Base-Base interactions energy: -663.055 where: short stacking energy: -262.061 Base-Backbone interact. energy: -0.978 local terms energy: -288.990608 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -896.240889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.240889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.240889 (E_RNA) where: Base-Base interactions energy: -609.554 where: short stacking energy: -258.493 Base-Backbone interact. energy: -2.354 local terms energy: -284.333336 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -875.733801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.733801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.733801 (E_RNA) where: Base-Base interactions energy: -585.029 where: short stacking energy: -263.105 Base-Backbone interact. energy: -3.630 local terms energy: -287.075044 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -82.576 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -799.316812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.316812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.316812 (E_RNA) where: Base-Base interactions energy: -540.799 where: short stacking energy: -227.289 Base-Backbone interact. energy: -0.864 local terms energy: -257.654000 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -696.697101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.697101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.697101 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -204.044 Base-Backbone interact. energy: -1.322 local terms energy: -249.090973 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -559.077639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077639 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -152.790 Base-Backbone interact. energy: -1.527 local terms energy: -216.527939 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -389.635007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635007 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -119.087 Base-Backbone interact. energy: 1.939 local terms energy: -185.596194 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -19.415 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: 247 Temperature: 1.300000 Total energy: -444.296654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.296654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.296654 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.688 local terms energy: -181.243573 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -11.799 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -236.758102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758102 (E_RNA) where: Base-Base interactions energy: -76.936 where: short stacking energy: -66.654 Base-Backbone interact. energy: 3.740 local terms energy: -163.563035 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -965.193869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.193869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.193869 (E_RNA) where: Base-Base interactions energy: -663.119 where: short stacking energy: -261.078 Base-Backbone interact. energy: -1.471 local terms energy: -300.603113 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -74.698 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -957.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.203018 (E_RNA) where: Base-Base interactions energy: -678.311 where: short stacking energy: -253.774 Base-Backbone interact. energy: 4.885 local terms energy: -283.777046 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -75.161 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -896.143337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.143337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.143337 (E_RNA) where: Base-Base interactions energy: -595.294 where: short stacking energy: -265.011 Base-Backbone interact. energy: 0.040 local terms energy: -300.888906 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -859.185455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.185455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.185455 (E_RNA) where: Base-Base interactions energy: -589.801 where: short stacking energy: -253.631 Base-Backbone interact. energy: 1.730 local terms energy: -271.114702 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -74.337 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: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -785.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.634713 (E_RNA) where: Base-Base interactions energy: -534.625 where: short stacking energy: -223.858 Base-Backbone interact. energy: -0.558 local terms energy: -250.451986 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -717.002102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.002102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.002102 (E_RNA) where: Base-Base interactions energy: -462.219 where: short stacking energy: -210.348 Base-Backbone interact. energy: -1.206 local terms energy: -253.577538 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -594.391291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391291 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.015 local terms energy: -236.916561 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -416.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.602839 (E_RNA) where: Base-Base interactions energy: -205.730 where: short stacking energy: -107.821 Base-Backbone interact. energy: -1.973 local terms energy: -208.899397 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -501.114749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114749 (E_RNA) where: Base-Base interactions energy: -287.416 where: short stacking energy: -145.833 Base-Backbone interact. energy: -1.347 local terms energy: -212.352110 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -257.248099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.248099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.248099 (E_RNA) where: Base-Base interactions energy: -101.782 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.560 local terms energy: -154.906294 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: 6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -973.269492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.269492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.269492 (E_RNA) where: Base-Base interactions energy: -675.494 where: short stacking energy: -275.862 Base-Backbone interact. energy: 0.475 local terms energy: -298.250420 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -74.573 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -937.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.631174 (E_RNA) where: Base-Base interactions energy: -652.571 where: short stacking energy: -245.127 Base-Backbone interact. energy: 6.928 local terms energy: -291.988445 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -881.672060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.672060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.672060 (E_RNA) where: Base-Base interactions energy: -591.155 where: short stacking energy: -253.623 Base-Backbone interact. energy: -2.442 local terms energy: -288.075167 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -877.113785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.113785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.113785 (E_RNA) where: Base-Base interactions energy: -590.665 where: short stacking energy: -278.576 Base-Backbone interact. energy: 0.355 local terms energy: -286.803857 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -791.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.527698 (E_RNA) where: Base-Base interactions energy: -538.191 where: short stacking energy: -224.138 Base-Backbone interact. energy: -0.566 local terms energy: -252.770596 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -53.918 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -705.399530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.399530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.399530 (E_RNA) where: Base-Base interactions energy: -467.197 where: short stacking energy: -223.363 Base-Backbone interact. energy: -1.762 local terms energy: -236.440635 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -582.812636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812636 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -172.117 Base-Backbone interact. energy: 0.706 local terms energy: -227.844585 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -37.059 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -470.624406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.624406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.624406 (E_RNA) where: Base-Base interactions energy: -278.350 where: short stacking energy: -125.685 Base-Backbone interact. energy: -1.029 local terms energy: -191.245099 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -382.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458745 (E_RNA) where: Base-Base interactions energy: -212.726 where: short stacking energy: -109.338 Base-Backbone interact. energy: -1.975 local terms energy: -167.758454 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -5.105 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -247.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.708670 (E_RNA) where: Base-Base interactions energy: -99.813 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.728 local terms energy: -147.168160 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -995.453087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.453087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.453087 (E_RNA) where: Base-Base interactions energy: -699.800 where: short stacking energy: -289.065 Base-Backbone interact. energy: 1.657 local terms energy: -297.310097 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -958.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.420092 (E_RNA) where: Base-Base interactions energy: -668.523 where: short stacking energy: -271.594 Base-Backbone interact. energy: 7.914 local terms energy: -297.811119 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -905.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.482643 (E_RNA) where: Base-Base interactions energy: -613.348 where: short stacking energy: -280.280 Base-Backbone interact. energy: -1.452 local terms energy: -290.682158 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -885.377116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.377116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.377116 (E_RNA) where: Base-Base interactions energy: -591.592 where: short stacking energy: -257.437 Base-Backbone interact. energy: 0.528 local terms energy: -294.313299 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -830.421565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.421565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.421565 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -236.048 Base-Backbone interact. energy: -0.395 local terms energy: -263.360216 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -58.507 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -694.023949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.023949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.023949 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -177.157 Base-Backbone interact. energy: 0.323 local terms energy: -244.884694 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -46.132 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -578.875292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875292 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -150.099 Base-Backbone interact. energy: -1.685 local terms energy: -198.301026 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -400.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997642 (E_RNA) where: Base-Base interactions energy: -217.576 where: short stacking energy: -101.520 Base-Backbone interact. energy: -1.553 local terms energy: -181.868407 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -415.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.810730 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.466 local terms energy: -185.681068 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -29.189 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -246.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.660441 (E_RNA) where: Base-Base interactions energy: -103.836 where: short stacking energy: -71.666 Base-Backbone interact. energy: -1.122 local terms energy: -141.702698 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: 7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -999.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.112471 (E_RNA) where: Base-Base interactions energy: -704.420 where: short stacking energy: -266.649 Base-Backbone interact. energy: -2.461 local terms energy: -292.231299 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -937.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.501866 (E_RNA) where: Base-Base interactions energy: -631.534 where: short stacking energy: -292.869 Base-Backbone interact. energy: -0.691 local terms energy: -305.277151 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -925.345078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.345078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.345078 (E_RNA) where: Base-Base interactions energy: -630.547 where: short stacking energy: -245.186 Base-Backbone interact. energy: 3.736 local terms energy: -298.534021 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -878.471115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.471115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.471115 (E_RNA) where: Base-Base interactions energy: -590.891 where: short stacking energy: -276.312 Base-Backbone interact. energy: 0.397 local terms energy: -287.977412 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -801.181248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.181248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.181248 (E_RNA) where: Base-Base interactions energy: -536.907 where: short stacking energy: -213.120 Base-Backbone interact. energy: -0.621 local terms energy: -263.652892 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -675.853500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.853500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.853500 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -202.294 Base-Backbone interact. energy: -0.162 local terms energy: -235.962650 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -534.508142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.508142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.508142 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -168.117 Base-Backbone interact. energy: -1.533 local terms energy: -194.363050 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -391.929673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.929673 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -97.493 Base-Backbone interact. energy: 2.225 local terms energy: -172.926050 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -359.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.249183 (E_RNA) where: Base-Base interactions energy: -203.021 where: short stacking energy: -94.647 Base-Backbone interact. energy: 0.102 local terms energy: -156.330328 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -258.681544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.681544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.681544 (E_RNA) where: Base-Base interactions energy: -123.192 where: short stacking energy: -77.465 Base-Backbone interact. energy: 2.027 local terms energy: -137.517212 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: 2.057 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -975.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.267121 (E_RNA) where: Base-Base interactions energy: -681.483 where: short stacking energy: -281.514 Base-Backbone interact. energy: -0.374 local terms energy: -293.410701 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -77.422 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -917.086505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.086505 (E_RNA) where: Base-Base interactions energy: -605.103 where: short stacking energy: -275.398 Base-Backbone interact. energy: -1.775 local terms energy: -310.208173 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -87.885 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -925.410441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.410441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.410441 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -235.712 Base-Backbone interact. energy: 1.316 local terms energy: -292.850832 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -845.480636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.480636 (E_RNA) where: Base-Base interactions energy: -577.388 where: short stacking energy: -247.085 Base-Backbone interact. energy: -0.891 local terms energy: -267.202306 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -799.842408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.842408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.842408 (E_RNA) where: Base-Base interactions energy: -550.551 where: short stacking energy: -217.417 Base-Backbone interact. energy: 0.777 local terms energy: -250.069144 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -697.074813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.074813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.074813 (E_RNA) where: Base-Base interactions energy: -475.422 where: short stacking energy: -208.619 Base-Backbone interact. energy: 0.499 local terms energy: -222.151889 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.868 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -529.769272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.769272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.769272 (E_RNA) where: Base-Base interactions energy: -324.978 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.220 local terms energy: -204.571523 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -452.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.370471 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -122.924 Base-Backbone interact. energy: 1.022 local terms energy: -203.794438 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -18.554 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -359.279975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.279975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279975 (E_RNA) where: Base-Base interactions energy: -178.727 where: short stacking energy: -95.401 Base-Backbone interact. energy: -1.920 local terms energy: -178.632654 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -233.578199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578199 (E_RNA) where: Base-Base interactions energy: -81.741 where: short stacking energy: -62.020 Base-Backbone interact. energy: -1.380 local terms energy: -150.457055 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -971.409071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.409071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.409071 (E_RNA) where: Base-Base interactions energy: -681.856 where: short stacking energy: -273.243 Base-Backbone interact. energy: 0.600 local terms energy: -290.153225 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -931.550113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.550113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.550113 (E_RNA) where: Base-Base interactions energy: -642.289 where: short stacking energy: -251.776 Base-Backbone interact. energy: -1.463 local terms energy: -287.798140 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -69.035 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -909.377173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.377173 (E_RNA) where: Base-Base interactions energy: -612.975 where: short stacking energy: -275.250 Base-Backbone interact. energy: -0.049 local terms energy: -296.353810 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -83.151 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -854.474362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.474362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.474362 (E_RNA) where: Base-Base interactions energy: -575.081 where: short stacking energy: -250.973 Base-Backbone interact. energy: -0.741 local terms energy: -278.652854 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -75.065 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -796.873297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.873297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.873297 (E_RNA) where: Base-Base interactions energy: -529.720 where: short stacking energy: -227.725 Base-Backbone interact. energy: -1.136 local terms energy: -266.016906 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -632.300670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.300670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.300670 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -202.298 Base-Backbone interact. energy: -1.110 local terms energy: -222.873222 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -623.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581531 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -163.619 Base-Backbone interact. energy: -1.201 local terms energy: -198.844117 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -30.487 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -402.574925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.574925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.574925 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.638 local terms energy: -172.475702 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -13.817 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: 253 Temperature: 1.300000 Total energy: -414.437692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.437692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.437692 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.797 local terms energy: -182.367429 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -220.469199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.469199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.469199 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.314 local terms energy: -134.088079 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -25.042 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -991.990415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.990415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.990415 (E_RNA) where: Base-Base interactions energy: -695.708 where: short stacking energy: -281.987 Base-Backbone interact. energy: -1.848 local terms energy: -294.434020 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -947.973791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.973791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.973791 (E_RNA) where: Base-Base interactions energy: -655.286 where: short stacking energy: -268.597 Base-Backbone interact. energy: 0.270 local terms energy: -292.957875 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -896.352316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.352316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.352316 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -254.925 Base-Backbone interact. energy: 0.440 local terms energy: -290.914568 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -904.244459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.244459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.244459 (E_RNA) where: Base-Base interactions energy: -610.576 where: short stacking energy: -264.182 Base-Backbone interact. energy: -2.595 local terms energy: -291.073326 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -82.115 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -817.114082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.114082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.114082 (E_RNA) where: Base-Base interactions energy: -569.579 where: short stacking energy: -247.884 Base-Backbone interact. energy: 1.163 local terms energy: -248.698039 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -659.225632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.225632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.225632 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -192.018 Base-Backbone interact. energy: 2.365 local terms energy: -248.162589 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -661.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.994465 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.457 local terms energy: -237.540254 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -36.718 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -402.067913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.067913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.067913 (E_RNA) where: Base-Base interactions energy: -226.933 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.993 local terms energy: -174.142040 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -390.441150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.441150 (E_RNA) where: Base-Base interactions energy: -199.115 where: short stacking energy: -112.781 Base-Backbone interact. energy: 1.769 local terms energy: -193.095427 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -249.563766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.563766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.563766 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -62.873 Base-Backbone interact. energy: -1.560 local terms energy: -151.005483 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: 9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -992.330697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.330697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.330697 (E_RNA) where: Base-Base interactions energy: -698.665 where: short stacking energy: -290.431 Base-Backbone interact. energy: -2.600 local terms energy: -291.065933 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -901.687673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.687673 (E_RNA) where: Base-Base interactions energy: -605.521 where: short stacking energy: -270.494 Base-Backbone interact. energy: -1.273 local terms energy: -294.894046 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -910.694032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.694032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.694032 (E_RNA) where: Base-Base interactions energy: -614.240 where: short stacking energy: -252.519 Base-Backbone interact. energy: -0.856 local terms energy: -295.598003 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -886.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.352682 (E_RNA) where: Base-Base interactions energy: -618.950 where: short stacking energy: -269.166 Base-Backbone interact. energy: -0.940 local terms energy: -266.462570 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -824.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.191215 (E_RNA) where: Base-Base interactions energy: -573.501 where: short stacking energy: -237.221 Base-Backbone interact. energy: -0.298 local terms energy: -250.392066 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -645.025794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.025794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.025794 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -187.177 Base-Backbone interact. energy: 1.466 local terms energy: -237.023003 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -50.400 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -654.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.806244 (E_RNA) where: Base-Base interactions energy: -450.228 where: short stacking energy: -184.980 Base-Backbone interact. energy: 0.565 local terms energy: -205.143111 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -443.765177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.765177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765177 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -113.578 Base-Backbone interact. energy: 1.838 local terms energy: -196.420900 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -442.109484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.109484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.109484 (E_RNA) where: Base-Base interactions energy: -267.590 where: short stacking energy: -123.579 Base-Backbone interact. energy: 2.869 local terms energy: -177.388601 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -27.119 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -223.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547492 (E_RNA) where: Base-Base interactions energy: -79.171 where: short stacking energy: -61.756 Base-Backbone interact. energy: 4.793 local terms energy: -149.169417 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -981.146396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.146396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.146396 (E_RNA) where: Base-Base interactions energy: -676.759 where: short stacking energy: -293.124 Base-Backbone interact. energy: 0.687 local terms energy: -305.073672 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -52.415 tors. eta vs tors. theta energy: -74.694 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -911.930996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.930996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.930996 (E_RNA) where: Base-Base interactions energy: -613.578 where: short stacking energy: -266.934 Base-Backbone interact. energy: -0.770 local terms energy: -297.582487 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -895.777760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.777760 (E_RNA) where: Base-Base interactions energy: -614.853 where: short stacking energy: -272.224 Base-Backbone interact. energy: -0.702 local terms energy: -280.223323 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -74.380 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -889.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.952294 (E_RNA) where: Base-Base interactions energy: -617.285 where: short stacking energy: -235.400 Base-Backbone interact. energy: 5.178 local terms energy: -277.844432 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -72.333 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -801.788063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.788063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.788063 (E_RNA) where: Base-Base interactions energy: -539.394 where: short stacking energy: -224.504 Base-Backbone interact. energy: -1.810 local terms energy: -260.584277 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -60.474 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -651.778112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.778112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.778112 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -198.896 Base-Backbone interact. energy: -1.515 local terms energy: -246.761486 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -52.699 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -641.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.927255 (E_RNA) where: Base-Base interactions energy: -451.865 where: short stacking energy: -181.082 Base-Backbone interact. energy: 7.071 local terms energy: -197.132644 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -36.619 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -432.471409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.471409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.471409 (E_RNA) where: Base-Base interactions energy: -238.950 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.013 local terms energy: -193.508634 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -21.912 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -427.298343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.298343 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -112.688 Base-Backbone interact. energy: 0.737 local terms energy: -195.652911 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -238.627007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.627007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.627007 (E_RNA) where: Base-Base interactions energy: -83.754 where: short stacking energy: -74.733 Base-Backbone interact. energy: -1.120 local terms energy: -153.753235 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -967.366566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.366566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.366566 (E_RNA) where: Base-Base interactions energy: -690.625 where: short stacking energy: -279.043 Base-Backbone interact. energy: 0.004 local terms energy: -276.745657 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -937.301240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.301240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.301240 (E_RNA) where: Base-Base interactions energy: -632.802 where: short stacking energy: -283.132 Base-Backbone interact. energy: -0.820 local terms energy: -303.680082 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -85.740 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -913.788642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.788642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.788642 (E_RNA) where: Base-Base interactions energy: -612.361 where: short stacking energy: -273.909 Base-Backbone interact. energy: -0.347 local terms energy: -301.080082 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -88.412 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: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -869.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.200390 (E_RNA) where: Base-Base interactions energy: -619.006 where: short stacking energy: -246.247 Base-Backbone interact. energy: 4.545 local terms energy: -254.739697 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -797.588039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.588039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.588039 (E_RNA) where: Base-Base interactions energy: -557.977 where: short stacking energy: -228.588 Base-Backbone interact. energy: -0.527 local terms energy: -239.084187 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -664.052680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.052680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.052680 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -207.924 Base-Backbone interact. energy: -0.583 local terms energy: -237.304231 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -46.782 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -644.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897649 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -180.663 Base-Backbone interact. energy: 0.750 local terms energy: -216.631093 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -45.413 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -418.649493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.649493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.649493 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.622 local terms energy: -197.368979 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -420.880889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.880889 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -121.367 Base-Backbone interact. energy: 0.731 local terms energy: -183.566350 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -245.428386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.428386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.428386 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.545 local terms energy: -158.790305 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: 12.253 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -986.347514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.347514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.347514 (E_RNA) where: Base-Base interactions energy: -692.141 where: short stacking energy: -273.379 Base-Backbone interact. energy: -1.624 local terms energy: -292.582138 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -934.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.187877 (E_RNA) where: Base-Base interactions energy: -637.086 where: short stacking energy: -286.374 Base-Backbone interact. energy: -0.834 local terms energy: -296.267726 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -81.931 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -903.677088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.677088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.677088 (E_RNA) where: Base-Base interactions energy: -632.124 where: short stacking energy: -264.013 Base-Backbone interact. energy: -0.592 local terms energy: -270.960764 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -65.576 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -889.111384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.111384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.111384 (E_RNA) where: Base-Base interactions energy: -600.571 where: short stacking energy: -255.024 Base-Backbone interact. energy: -0.313 local terms energy: -288.227601 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -83.318 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -802.173233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.173233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.173233 (E_RNA) where: Base-Base interactions energy: -537.255 where: short stacking energy: -233.875 Base-Backbone interact. energy: -1.519 local terms energy: -263.399979 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -612.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180761 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.875 local terms energy: -206.416217 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -24.838 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -630.740111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.740111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.740111 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -171.795 Base-Backbone interact. energy: 1.853 local terms energy: -202.141388 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -439.707611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.707611 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -133.385 Base-Backbone interact. energy: -1.134 local terms energy: -180.548305 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -398.471370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.471370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.471370 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.763 local terms energy: -183.507175 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -29.257 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -229.100854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.100854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.100854 (E_RNA) where: Base-Base interactions energy: -87.361 where: short stacking energy: -77.011 Base-Backbone interact. energy: -3.723 local terms energy: -138.017230 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -986.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.513420 (E_RNA) where: Base-Base interactions energy: -688.545 where: short stacking energy: -283.736 Base-Backbone interact. energy: 0.797 local terms energy: -298.764903 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -927.367991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.367991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.367991 (E_RNA) where: Base-Base interactions energy: -613.953 where: short stacking energy: -269.151 Base-Backbone interact. energy: -1.335 local terms energy: -312.079928 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -82.687 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -920.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.443590 (E_RNA) where: Base-Base interactions energy: -652.054 where: short stacking energy: -270.934 Base-Backbone interact. energy: 3.764 local terms energy: -272.154040 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -76.755 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -865.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.262672 (E_RNA) where: Base-Base interactions energy: -578.871 where: short stacking energy: -237.773 Base-Backbone interact. energy: 0.511 local terms energy: -286.902649 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -815.542313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.542313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.542313 (E_RNA) where: Base-Base interactions energy: -558.414 where: short stacking energy: -234.254 Base-Backbone interact. energy: -0.118 local terms energy: -257.009877 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -687.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.600890 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.579 local terms energy: -231.818864 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -588.074810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074810 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -175.555 Base-Backbone interact. energy: 1.726 local terms energy: -234.258901 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -41.936 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -413.751153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751153 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -125.333 Base-Backbone interact. energy: 0.667 local terms energy: -192.972677 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -386.541051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.541051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541051 (E_RNA) where: Base-Base interactions energy: -201.290 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.031 local terms energy: -185.219342 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -273.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.438816 (E_RNA) where: Base-Base interactions energy: -104.301 where: short stacking energy: -90.224 Base-Backbone interact. energy: 4.213 local terms energy: -173.351150 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -13.272 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: 260 Temperature: 0.900000 Total energy: -990.929613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.929613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.929613 (E_RNA) where: Base-Base interactions energy: -703.816 where: short stacking energy: -285.855 Base-Backbone interact. energy: -0.769 local terms energy: -286.344135 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -957.289439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.289439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.289439 (E_RNA) where: Base-Base interactions energy: -637.009 where: short stacking energy: -288.859 Base-Backbone interact. energy: -1.184 local terms energy: -319.096533 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -88.555 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -933.666733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.666733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.666733 (E_RNA) where: Base-Base interactions energy: -651.052 where: short stacking energy: -269.302 Base-Backbone interact. energy: -1.174 local terms energy: -281.440737 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -77.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -871.895449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.895449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.895449 (E_RNA) where: Base-Base interactions energy: -572.775 where: short stacking energy: -260.432 Base-Backbone interact. energy: -0.375 local terms energy: -298.745117 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -86.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -780.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.203471 (E_RNA) where: Base-Base interactions energy: -528.471 where: short stacking energy: -228.491 Base-Backbone interact. energy: -0.505 local terms energy: -251.227622 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -63.903 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -669.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.314568 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -198.860 Base-Backbone interact. energy: -1.208 local terms energy: -223.043042 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -600.587389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587389 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.451 local terms energy: -227.472473 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -440.371170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.371170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.371170 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.001 local terms energy: -217.948953 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -28.613 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -415.968806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.968806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.968806 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -135.453 Base-Backbone interact. energy: -1.182 local terms energy: -167.149857 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -8.745 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -258.330632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.330632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330632 (E_RNA) where: Base-Base interactions energy: -98.814 where: short stacking energy: -69.077 Base-Backbone interact. energy: -2.115 local terms energy: -157.401141 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: 14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -985.018221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.018221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.018221 (E_RNA) where: Base-Base interactions energy: -689.876 where: short stacking energy: -283.700 Base-Backbone interact. energy: 0.145 local terms energy: -295.287226 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -941.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.086298 (E_RNA) where: Base-Base interactions energy: -631.979 where: short stacking energy: -291.148 Base-Backbone interact. energy: -0.644 local terms energy: -308.463076 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -93.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -935.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.925806 (E_RNA) where: Base-Base interactions energy: -647.033 where: short stacking energy: -269.021 Base-Backbone interact. energy: 5.988 local terms energy: -294.880526 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -863.730405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.730405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.730405 (E_RNA) where: Base-Base interactions energy: -592.950 where: short stacking energy: -252.410 Base-Backbone interact. energy: 0.237 local terms energy: -271.017077 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -72.276 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -835.746599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.746599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.746599 (E_RNA) where: Base-Base interactions energy: -564.932 where: short stacking energy: -243.632 Base-Backbone interact. energy: -0.105 local terms energy: -270.709779 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -705.710834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.710834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.710834 (E_RNA) where: Base-Base interactions energy: -473.156 where: short stacking energy: -198.085 Base-Backbone interact. energy: -0.373 local terms energy: -232.181918 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -603.039662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039662 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -170.179 Base-Backbone interact. energy: -1.187 local terms energy: -219.752613 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -39.786 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -445.782354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.782354 (E_RNA) where: Base-Base interactions energy: -249.524 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.743 local terms energy: -195.514933 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -411.724230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.724230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.724230 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.692 local terms energy: -180.057531 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -249.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030276 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -82.226 Base-Backbone interact. energy: -1.795 local terms energy: -146.074005 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -19.301 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -964.693192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.693192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.693192 (E_RNA) where: Base-Base interactions energy: -667.013 where: short stacking energy: -271.666 Base-Backbone interact. energy: -1.279 local terms energy: -296.401318 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -960.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.452593 (E_RNA) where: Base-Base interactions energy: -654.319 where: short stacking energy: -279.456 Base-Backbone interact. energy: -1.269 local terms energy: -304.864820 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -922.215040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.215040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.215040 (E_RNA) where: Base-Base interactions energy: -630.319 where: short stacking energy: -260.773 Base-Backbone interact. energy: -0.924 local terms energy: -290.972231 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -873.118800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.118800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.118800 (E_RNA) where: Base-Base interactions energy: -591.106 where: short stacking energy: -263.953 Base-Backbone interact. energy: -1.439 local terms energy: -280.574627 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -815.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.113193 (E_RNA) where: Base-Base interactions energy: -538.848 where: short stacking energy: -221.006 Base-Backbone interact. energy: -0.378 local terms energy: -275.887502 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -56.918 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -708.694836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.694836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.694836 (E_RNA) where: Base-Base interactions energy: -457.797 where: short stacking energy: -202.435 Base-Backbone interact. energy: 2.504 local terms energy: -253.401905 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -51.416 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -614.715285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.715285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.715285 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -176.240 Base-Backbone interact. energy: -1.620 local terms energy: -229.568795 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -48.874 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -427.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971385 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -115.897 Base-Backbone interact. energy: -2.149 local terms energy: -200.925137 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -24.073 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -384.470524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.470524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.470524 (E_RNA) where: Base-Base interactions energy: -190.143 where: short stacking energy: -94.062 Base-Backbone interact. energy: -1.868 local terms energy: -192.459235 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -8.950 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -233.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.496286 (E_RNA) where: Base-Base interactions energy: -101.401 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.976 local terms energy: -131.119360 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -976.501662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.501662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.501662 (E_RNA) where: Base-Base interactions energy: -694.046 where: short stacking energy: -269.333 Base-Backbone interact. energy: -1.289 local terms energy: -281.165885 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -68.395 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -925.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.464367 (E_RNA) where: Base-Base interactions energy: -632.150 where: short stacking energy: -256.854 Base-Backbone interact. energy: -1.379 local terms energy: -291.935300 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -71.516 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -920.425290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.425290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.425290 (E_RNA) where: Base-Base interactions energy: -621.316 where: short stacking energy: -276.140 Base-Backbone interact. energy: -1.385 local terms energy: -297.724580 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -886.679527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.679527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.679527 (E_RNA) where: Base-Base interactions energy: -606.388 where: short stacking energy: -258.907 Base-Backbone interact. energy: -1.316 local terms energy: -278.976057 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -79.149 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -827.979968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.979968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.979968 (E_RNA) where: Base-Base interactions energy: -559.931 where: short stacking energy: -232.813 Base-Backbone interact. energy: 0.357 local terms energy: -268.405931 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -665.140995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.140995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.140995 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.257 local terms energy: -233.916337 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -621.677939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.677939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.677939 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -180.220 Base-Backbone interact. energy: 0.539 local terms energy: -216.266995 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -48.027 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -407.318668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.318668 (E_RNA) where: Base-Base interactions energy: -221.469 where: short stacking energy: -118.949 Base-Backbone interact. energy: 2.481 local terms energy: -188.330906 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -38.518 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -379.193127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.193127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193127 (E_RNA) where: Base-Base interactions energy: -196.783 where: short stacking energy: -98.745 Base-Backbone interact. energy: 0.924 local terms energy: -183.334758 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -250.298588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.298588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.298588 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.647 local terms energy: -176.833821 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -959.683963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.683963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.683963 (E_RNA) where: Base-Base interactions energy: -675.496 where: short stacking energy: -281.809 Base-Backbone interact. energy: -0.677 local terms energy: -283.511302 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -960.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.542206 (E_RNA) where: Base-Base interactions energy: -674.974 where: short stacking energy: -273.151 Base-Backbone interact. energy: -2.440 local terms energy: -283.127726 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -880.856878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.856878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.856878 (E_RNA) where: Base-Base interactions energy: -596.252 where: short stacking energy: -255.872 Base-Backbone interact. energy: -0.127 local terms energy: -284.477893 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -892.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.304544 (E_RNA) where: Base-Base interactions energy: -602.572 where: short stacking energy: -267.298 Base-Backbone interact. energy: -1.024 local terms energy: -288.708429 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -792.337654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.337654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.337654 (E_RNA) where: Base-Base interactions energy: -531.313 where: short stacking energy: -218.816 Base-Backbone interact. energy: -2.166 local terms energy: -258.859121 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -50.918 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -700.753571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.753571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.753571 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -210.111 Base-Backbone interact. energy: -1.969 local terms energy: -241.515661 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -45.725 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -623.550549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.550549 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -191.531 Base-Backbone interact. energy: 0.967 local terms energy: -202.712377 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -424.967346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.967346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.967346 (E_RNA) where: Base-Base interactions energy: -233.856 where: short stacking energy: -114.526 Base-Backbone interact. energy: 0.012 local terms energy: -191.123229 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -13.859 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -345.375317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.375317 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -109.904 Base-Backbone interact. energy: 2.797 local terms energy: -183.454430 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -6.553 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -239.609880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.609880 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -63.261 Base-Backbone interact. energy: -1.050 local terms energy: -141.872482 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: 11.413 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -958.118423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.118423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.118423 (E_RNA) where: Base-Base interactions energy: -662.247 where: short stacking energy: -259.967 Base-Backbone interact. energy: -0.652 local terms energy: -295.219011 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -74.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -934.507099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.507099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.507099 (E_RNA) where: Base-Base interactions energy: -657.084 where: short stacking energy: -253.547 Base-Backbone interact. energy: -0.608 local terms energy: -276.815164 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -67.952 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -877.760006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.760006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.760006 (E_RNA) where: Base-Base interactions energy: -588.170 where: short stacking energy: -268.788 Base-Backbone interact. energy: -0.145 local terms energy: -289.445203 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -86.128 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -879.243553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.243553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.243553 (E_RNA) where: Base-Base interactions energy: -615.661 where: short stacking energy: -260.998 Base-Backbone interact. energy: -0.669 local terms energy: -262.913411 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -73.164 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -853.537773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.537773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.537773 (E_RNA) where: Base-Base interactions energy: -580.657 where: short stacking energy: -235.232 Base-Backbone interact. energy: -0.091 local terms energy: -272.790090 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -78.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -703.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.294364 (E_RNA) where: Base-Base interactions energy: -485.133 where: short stacking energy: -207.939 Base-Backbone interact. energy: -0.266 local terms energy: -217.895164 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -613.939453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939453 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.160 local terms energy: -211.144047 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -41.053 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -421.465802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.465802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465802 (E_RNA) where: Base-Base interactions energy: -227.201 where: short stacking energy: -101.322 Base-Backbone interact. energy: -2.690 local terms energy: -191.575444 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -355.508161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.508161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508161 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.862 local terms energy: -147.198538 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: 1.162 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: 265 Temperature: 1.350000 Total energy: -250.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.953596 (E_RNA) where: Base-Base interactions energy: -102.126 where: short stacking energy: -67.047 Base-Backbone interact. energy: -1.650 local terms energy: -147.177358 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: 9.841 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -975.867616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.867616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.867616 (E_RNA) where: Base-Base interactions energy: -673.623 where: short stacking energy: -266.218 Base-Backbone interact. energy: -0.215 local terms energy: -302.029529 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -934.207185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.207185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.207185 (E_RNA) where: Base-Base interactions energy: -636.639 where: short stacking energy: -260.384 Base-Backbone interact. energy: 1.587 local terms energy: -299.155602 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -882.018360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.018360 (E_RNA) where: Base-Base interactions energy: -582.010 where: short stacking energy: -253.546 Base-Backbone interact. energy: -0.794 local terms energy: -299.214311 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -89.030 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: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -926.017339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.017339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.017339 (E_RNA) where: Base-Base interactions energy: -623.926 where: short stacking energy: -263.322 Base-Backbone interact. energy: -1.291 local terms energy: -300.800739 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -83.750 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -854.178875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.178875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.178875 (E_RNA) where: Base-Base interactions energy: -597.018 where: short stacking energy: -230.924 Base-Backbone interact. energy: -0.216 local terms energy: -256.944529 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -63.916 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -685.220118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.220118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.220118 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -193.379 Base-Backbone interact. energy: 1.485 local terms energy: -261.322872 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -601.293101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293101 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.924 local terms energy: -226.859911 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -464.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.309844 (E_RNA) where: Base-Base interactions energy: -275.929 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.619 local terms energy: -187.761445 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -9.478 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -362.577767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.577767 (E_RNA) where: Base-Base interactions energy: -198.778 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.820 local terms energy: -162.979643 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -13.029 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -237.943857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.943857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.943857 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -57.960 Base-Backbone interact. energy: 5.640 local terms energy: -166.528312 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: 11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -981.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.507041 (E_RNA) where: Base-Base interactions energy: -677.759 where: short stacking energy: -268.741 Base-Backbone interact. energy: -3.140 local terms energy: -300.608221 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -78.345 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -959.487421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.487421 (E_RNA) where: Base-Base interactions energy: -655.015 where: short stacking energy: -282.567 Base-Backbone interact. energy: -1.114 local terms energy: -303.358304 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -888.636415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.636415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.636415 (E_RNA) where: Base-Base interactions energy: -603.437 where: short stacking energy: -269.576 Base-Backbone interact. energy: -0.101 local terms energy: -285.098202 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -887.611661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.611661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.611661 (E_RNA) where: Base-Base interactions energy: -592.670 where: short stacking energy: -280.145 Base-Backbone interact. energy: 0.226 local terms energy: -295.167652 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -87.109 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -841.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.748423 (E_RNA) where: Base-Base interactions energy: -573.050 where: short stacking energy: -230.142 Base-Backbone interact. energy: -0.281 local terms energy: -268.418193 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -693.037267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.037267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.037267 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -206.079 Base-Backbone interact. energy: -1.476 local terms energy: -246.458755 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -553.255280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255280 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.450 local terms energy: -208.997000 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -32.699 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -464.916656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.916656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.916656 (E_RNA) where: Base-Base interactions energy: -255.260 where: short stacking energy: -138.470 Base-Backbone interact. energy: 0.716 local terms energy: -210.372929 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -350.209856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.209856 (E_RNA) where: Base-Base interactions energy: -164.367 where: short stacking energy: -104.598 Base-Backbone interact. energy: 0.940 local terms energy: -186.782849 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -241.659260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.659260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.659260 (E_RNA) where: Base-Base interactions energy: -89.078 where: short stacking energy: -77.109 Base-Backbone interact. energy: 4.044 local terms energy: -156.624746 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -985.483266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.483266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.483266 (E_RNA) where: Base-Base interactions energy: -686.852 where: short stacking energy: -286.400 Base-Backbone interact. energy: -2.838 local terms energy: -295.793314 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -959.467287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.467287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.467287 (E_RNA) where: Base-Base interactions energy: -664.991 where: short stacking energy: -271.503 Base-Backbone interact. energy: 0.381 local terms energy: -294.857561 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -880.717832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.717832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.717832 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -258.200 Base-Backbone interact. energy: -0.255 local terms energy: -294.149381 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -847.679502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.679502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.679502 (E_RNA) where: Base-Base interactions energy: -567.728 where: short stacking energy: -253.915 Base-Backbone interact. energy: -1.148 local terms energy: -278.803114 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -79.336 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -850.884250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.884250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.884250 (E_RNA) where: Base-Base interactions energy: -592.317 where: short stacking energy: -250.721 Base-Backbone interact. energy: 1.183 local terms energy: -259.749705 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -649.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.141564 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -193.163 Base-Backbone interact. energy: -0.988 local terms energy: -214.609568 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -621.737694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.737694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.737694 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -184.302 Base-Backbone interact. energy: 0.105 local terms energy: -218.691030 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -42.055 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -405.328664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.328664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.328664 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.277 local terms energy: -195.051071 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -353.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.211740 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -104.343 Base-Backbone interact. energy: -1.687 local terms energy: -178.073054 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -251.065105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.065105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.065105 (E_RNA) where: Base-Base interactions energy: -99.222 where: short stacking energy: -82.729 Base-Backbone interact. energy: 0.382 local terms energy: -152.225224 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -967.708572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.708572 (E_RNA) where: Base-Base interactions energy: -678.029 where: short stacking energy: -273.580 Base-Backbone interact. energy: -1.435 local terms energy: -288.244803 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -77.715 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -957.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.072881 (E_RNA) where: Base-Base interactions energy: -653.653 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.355 local terms energy: -303.064810 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -903.686858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.686858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.686858 (E_RNA) where: Base-Base interactions energy: -609.083 where: short stacking energy: -271.119 Base-Backbone interact. energy: 0.247 local terms energy: -294.850429 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -848.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.197843 (E_RNA) where: Base-Base interactions energy: -579.143 where: short stacking energy: -253.776 Base-Backbone interact. energy: -0.228 local terms energy: -268.826256 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -828.381104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.381104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.381104 (E_RNA) where: Base-Base interactions energy: -549.822 where: short stacking energy: -250.344 Base-Backbone interact. energy: -0.748 local terms energy: -277.810363 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -663.945145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.945145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.945145 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -197.042 Base-Backbone interact. energy: -0.143 local terms energy: -242.151524 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -675.327481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.327481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.327481 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -210.601 Base-Backbone interact. energy: 0.243 local terms energy: -213.225875 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.460 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -340.356441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.356441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356441 (E_RNA) where: Base-Base interactions energy: -167.145 where: short stacking energy: -103.957 Base-Backbone interact. energy: -1.189 local terms energy: -172.022593 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: 3.956 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -424.522978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.522978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.522978 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -121.708 Base-Backbone interact. energy: 0.712 local terms energy: -194.506596 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -227.669364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669364 (E_RNA) where: Base-Base interactions energy: -63.601 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.856 local terms energy: -163.211452 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: 6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -976.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.652729 (E_RNA) where: Base-Base interactions energy: -676.798 where: short stacking energy: -265.858 Base-Backbone interact. energy: 0.336 local terms energy: -300.191387 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -81.034 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -953.495103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.495103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.495103 (E_RNA) where: Base-Base interactions energy: -662.631 where: short stacking energy: -277.152 Base-Backbone interact. energy: 0.259 local terms energy: -291.123628 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -76.662 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -877.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.953244 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -252.808 Base-Backbone interact. energy: 1.095 local terms energy: -292.478257 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -852.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.477911 (E_RNA) where: Base-Base interactions energy: -577.423 where: short stacking energy: -251.950 Base-Backbone interact. energy: -0.193 local terms energy: -274.862024 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -838.742832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.742832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.742832 (E_RNA) where: Base-Base interactions energy: -553.802 where: short stacking energy: -255.146 Base-Backbone interact. energy: -0.686 local terms energy: -284.254580 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -77.959 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -680.103201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.103201 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -218.919 Base-Backbone interact. energy: 0.027 local terms energy: -245.245161 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -672.265781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.265781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265781 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.610 local terms energy: -230.815885 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -343.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375199 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.361 local terms energy: -179.017024 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -8.139 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -361.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.889221 (E_RNA) where: Base-Base interactions energy: -190.539 where: short stacking energy: -89.342 Base-Backbone interact. energy: -1.111 local terms energy: -170.239682 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -247.276297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.276297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.276297 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -61.546 Base-Backbone interact. energy: 5.707 local terms energy: -166.227855 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: 6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -969.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.219845 (E_RNA) where: Base-Base interactions energy: -661.835 where: short stacking energy: -283.697 Base-Backbone interact. energy: -0.958 local terms energy: -306.427512 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -50.594 tors. eta vs tors. theta energy: -81.539 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -904.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.679217 (E_RNA) where: Base-Base interactions energy: -604.988 where: short stacking energy: -286.633 Base-Backbone interact. energy: -1.207 local terms energy: -298.484134 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -946.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.739136 (E_RNA) where: Base-Base interactions energy: -669.938 where: short stacking energy: -270.217 Base-Backbone interact. energy: -2.028 local terms energy: -274.773435 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -75.498 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -851.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.332435 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -232.790 Base-Backbone interact. energy: -1.536 local terms energy: -256.252546 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -60.377 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: 271 Temperature: 1.100000 Total energy: -836.576696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.576696 (E_RNA) where: Base-Base interactions energy: -559.213 where: short stacking energy: -234.018 Base-Backbone interact. energy: 0.036 local terms energy: -277.399515 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -70.836 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -646.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.658924 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.545 local terms energy: -210.303504 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -721.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.522940 (E_RNA) where: Base-Base interactions energy: -496.224 where: short stacking energy: -208.629 Base-Backbone interact. energy: -0.644 local terms energy: -224.655728 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -52.473 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -376.683359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.683359 (E_RNA) where: Base-Base interactions energy: -193.195 where: short stacking energy: -107.987 Base-Backbone interact. energy: -1.197 local terms energy: -182.291613 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -333.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.780327 (E_RNA) where: Base-Base interactions energy: -146.415 where: short stacking energy: -98.252 Base-Backbone interact. energy: -0.405 local terms energy: -186.961101 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -240.861004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.861004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861004 (E_RNA) where: Base-Base interactions energy: -77.918 where: short stacking energy: -64.193 Base-Backbone interact. energy: 4.228 local terms energy: -167.171132 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: 0.648 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -924.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.236573 (E_RNA) where: Base-Base interactions energy: -617.923 where: short stacking energy: -272.384 Base-Backbone interact. energy: -1.228 local terms energy: -305.085508 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -85.148 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -951.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.049214 (E_RNA) where: Base-Base interactions energy: -653.903 where: short stacking energy: -263.353 Base-Backbone interact. energy: -1.029 local terms energy: -296.116691 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -912.490814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.490814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.490814 (E_RNA) where: Base-Base interactions energy: -629.990 where: short stacking energy: -258.130 Base-Backbone interact. energy: -1.855 local terms energy: -280.646353 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -844.632340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.632340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.632340 (E_RNA) where: Base-Base interactions energy: -591.354 where: short stacking energy: -250.296 Base-Backbone interact. energy: 0.335 local terms energy: -253.613356 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -786.396358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.396358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396358 (E_RNA) where: Base-Base interactions energy: -520.473 where: short stacking energy: -233.704 Base-Backbone interact. energy: 0.545 local terms energy: -266.467844 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -73.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -661.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.013821 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.909 local terms energy: -245.783681 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -714.266655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.266655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.266655 (E_RNA) where: Base-Base interactions energy: -476.937 where: short stacking energy: -193.210 Base-Backbone interact. energy: 0.414 local terms energy: -237.742931 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -439.847184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.847184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.847184 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -123.194 Base-Backbone interact. energy: 0.208 local terms energy: -203.788488 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -282.746934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.746934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746934 (E_RNA) where: Base-Base interactions energy: -130.493 where: short stacking energy: -74.969 Base-Backbone interact. energy: 0.730 local terms energy: -152.983684 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -255.512706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.512706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.512706 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -81.428 Base-Backbone interact. energy: 0.382 local terms energy: -161.450768 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -2.588 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -918.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.810753 (E_RNA) where: Base-Base interactions energy: -623.579 where: short stacking energy: -294.087 Base-Backbone interact. energy: -1.147 local terms energy: -294.084354 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -83.182 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -936.507991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.507991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.507991 (E_RNA) where: Base-Base interactions energy: -647.678 where: short stacking energy: -266.280 Base-Backbone interact. energy: -1.055 local terms energy: -287.775423 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -82.804 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -938.762148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.762148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.762148 (E_RNA) where: Base-Base interactions energy: -654.283 where: short stacking energy: -267.681 Base-Backbone interact. energy: -3.076 local terms energy: -281.403216 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -73.243 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -858.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.966773 (E_RNA) where: Base-Base interactions energy: -574.130 where: short stacking energy: -254.271 Base-Backbone interact. energy: -0.508 local terms energy: -284.328605 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -70.089 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -811.625380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.625380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.625380 (E_RNA) where: Base-Base interactions energy: -549.720 where: short stacking energy: -240.115 Base-Backbone interact. energy: -0.010 local terms energy: -261.895795 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -676.195570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.195570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195570 (E_RNA) where: Base-Base interactions energy: -463.028 where: short stacking energy: -193.900 Base-Backbone interact. energy: 1.128 local terms energy: -214.295584 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -42.458 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -608.562662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562662 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.771 local terms energy: -226.825078 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -446.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885795 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -131.874 Base-Backbone interact. energy: 4.891 local terms energy: -206.957294 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -316.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.383066 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -90.371 Base-Backbone interact. energy: 2.144 local terms energy: -157.689325 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -248.626610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.626610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.626610 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -83.154 Base-Backbone interact. energy: 2.310 local terms energy: -164.098050 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -958.603817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.603817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.603817 (E_RNA) where: Base-Base interactions energy: -664.845 where: short stacking energy: -273.185 Base-Backbone interact. energy: -0.654 local terms energy: -293.104839 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -912.428208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.428208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.428208 (E_RNA) where: Base-Base interactions energy: -620.402 where: short stacking energy: -272.976 Base-Backbone interact. energy: -0.602 local terms energy: -291.424380 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -930.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.238634 (E_RNA) where: Base-Base interactions energy: -647.770 where: short stacking energy: -249.713 Base-Backbone interact. energy: -1.310 local terms energy: -281.158350 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -65.907 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -857.393888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.393888 (E_RNA) where: Base-Base interactions energy: -589.138 where: short stacking energy: -242.031 Base-Backbone interact. energy: -0.571 local terms energy: -267.684558 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -832.896802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.896802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.896802 (E_RNA) where: Base-Base interactions energy: -552.867 where: short stacking energy: -251.619 Base-Backbone interact. energy: -1.112 local terms energy: -278.917699 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -719.897851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.897851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.897851 (E_RNA) where: Base-Base interactions energy: -478.045 where: short stacking energy: -204.212 Base-Backbone interact. energy: -1.241 local terms energy: -240.612006 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -46.987 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -630.890473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.890473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.890473 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -187.520 Base-Backbone interact. energy: 0.761 local terms energy: -222.452283 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -491.774514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774514 (E_RNA) where: Base-Base interactions energy: -303.433 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.339 local terms energy: -188.002473 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -25.331 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -347.511860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.511860 (E_RNA) where: Base-Base interactions energy: -179.021 where: short stacking energy: -100.877 Base-Backbone interact. energy: 3.037 local terms energy: -171.528075 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -4.429 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: 274 Temperature: 1.350000 Total energy: -233.426438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.426438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.426438 (E_RNA) where: Base-Base interactions energy: -89.434 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.673 local terms energy: -143.319397 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -977.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.432655 (E_RNA) where: Base-Base interactions energy: -669.254 where: short stacking energy: -279.840 Base-Backbone interact. energy: -1.404 local terms energy: -306.774788 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -83.170 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -979.149757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.149757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.149757 (E_RNA) where: Base-Base interactions energy: -712.166 where: short stacking energy: -277.803 Base-Backbone interact. energy: -0.974 local terms energy: -266.009623 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -884.883830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.883830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.883830 (E_RNA) where: Base-Base interactions energy: -589.483 where: short stacking energy: -270.519 Base-Backbone interact. energy: -0.041 local terms energy: -295.360773 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -868.848249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.848249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.848249 (E_RNA) where: Base-Base interactions energy: -588.641 where: short stacking energy: -256.746 Base-Backbone interact. energy: -1.154 local terms energy: -279.052547 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -836.343990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.343990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.343990 (E_RNA) where: Base-Base interactions energy: -558.664 where: short stacking energy: -260.570 Base-Backbone interact. energy: -1.484 local terms energy: -276.196609 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -68.910 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -713.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.307679 (E_RNA) where: Base-Base interactions energy: -483.515 where: short stacking energy: -187.754 Base-Backbone interact. energy: 0.112 local terms energy: -229.904827 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -600.751284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751284 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.276 local terms energy: -219.948036 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -48.507 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -451.580339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580339 (E_RNA) where: Base-Base interactions energy: -243.917 where: short stacking energy: -117.519 Base-Backbone interact. energy: 0.525 local terms energy: -208.187671 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -353.997912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.997912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.997912 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -95.048 Base-Backbone interact. energy: -1.895 local terms energy: -152.135301 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -232.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.205697 (E_RNA) where: Base-Base interactions energy: -80.728 where: short stacking energy: -53.518 Base-Backbone interact. energy: 4.946 local terms energy: -156.423869 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: 16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -978.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.839793 (E_RNA) where: Base-Base interactions energy: -687.609 where: short stacking energy: -272.157 Base-Backbone interact. energy: -1.858 local terms energy: -289.371924 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -78.088 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -949.658167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.658167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.658167 (E_RNA) where: Base-Base interactions energy: -651.557 where: short stacking energy: -261.058 Base-Backbone interact. energy: 0.815 local terms energy: -298.915532 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -902.894997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.894997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.894997 (E_RNA) where: Base-Base interactions energy: -611.251 where: short stacking energy: -286.309 Base-Backbone interact. energy: 1.429 local terms energy: -293.072625 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -84.330 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -858.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.011429 (E_RNA) where: Base-Base interactions energy: -577.447 where: short stacking energy: -231.782 Base-Backbone interact. energy: -2.080 local terms energy: -278.483947 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -816.285489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.285489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.285489 (E_RNA) where: Base-Base interactions energy: -553.588 where: short stacking energy: -266.373 Base-Backbone interact. energy: -1.723 local terms energy: -260.973662 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -79.167 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -741.265229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.265229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.265229 (E_RNA) where: Base-Base interactions energy: -482.414 where: short stacking energy: -205.092 Base-Backbone interact. energy: -1.074 local terms energy: -257.777427 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -555.411261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411261 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -166.684 Base-Backbone interact. energy: -1.499 local terms energy: -204.995555 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -392.693302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.693302 (E_RNA) where: Base-Base interactions energy: -211.215 where: short stacking energy: -116.173 Base-Backbone interact. energy: -1.955 local terms energy: -179.523609 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -339.204239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.204239 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -95.237 Base-Backbone interact. energy: 1.346 local terms energy: -185.553582 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -252.979869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.979869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.979869 (E_RNA) where: Base-Base interactions energy: -94.671 where: short stacking energy: -92.631 Base-Backbone interact. energy: 4.341 local terms energy: -162.650641 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -971.288132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.288132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.288132 (E_RNA) where: Base-Base interactions energy: -669.363 where: short stacking energy: -279.511 Base-Backbone interact. energy: -0.260 local terms energy: -301.665371 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -76.354 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -961.016268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.016268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.016268 (E_RNA) where: Base-Base interactions energy: -676.442 where: short stacking energy: -276.067 Base-Backbone interact. energy: -0.241 local terms energy: -284.332920 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -76.115 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -884.876818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.876818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.876818 (E_RNA) where: Base-Base interactions energy: -573.901 where: short stacking energy: -267.871 Base-Backbone interact. energy: -0.704 local terms energy: -310.272012 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -855.047131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.047131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.047131 (E_RNA) where: Base-Base interactions energy: -581.579 where: short stacking energy: -260.424 Base-Backbone interact. energy: -0.568 local terms energy: -272.900206 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -865.885527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.885527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.885527 (E_RNA) where: Base-Base interactions energy: -587.528 where: short stacking energy: -253.110 Base-Backbone interact. energy: 0.094 local terms energy: -278.451594 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -78.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -760.891743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.891743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.891743 (E_RNA) where: Base-Base interactions energy: -509.088 where: short stacking energy: -224.743 Base-Backbone interact. energy: -2.184 local terms energy: -249.619253 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -582.699567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699567 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -169.044 Base-Backbone interact. energy: 0.698 local terms energy: -218.667851 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -416.015132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.015132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015132 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.916 local terms energy: -190.669460 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -11.799 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -327.807867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.807867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.807867 (E_RNA) where: Base-Base interactions energy: -164.849 where: short stacking energy: -101.818 Base-Backbone interact. energy: -2.133 local terms energy: -160.825752 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -246.437590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437590 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -61.197 Base-Backbone interact. energy: -1.216 local terms energy: -160.181076 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -984.997134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.997134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.997134 (E_RNA) where: Base-Base interactions energy: -701.522 where: short stacking energy: -282.894 Base-Backbone interact. energy: 5.703 local terms energy: -289.178561 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -76.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -927.676345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.676345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.676345 (E_RNA) where: Base-Base interactions energy: -648.774 where: short stacking energy: -252.846 Base-Backbone interact. energy: -2.002 local terms energy: -276.900443 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -63.503 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -900.131488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.131488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.131488 (E_RNA) where: Base-Base interactions energy: -596.928 where: short stacking energy: -270.438 Base-Backbone interact. energy: -0.843 local terms energy: -302.360456 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -868.553613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.553613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.553613 (E_RNA) where: Base-Base interactions energy: -575.393 where: short stacking energy: -255.943 Base-Backbone interact. energy: -2.133 local terms energy: -291.026930 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -861.466065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.466065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.466065 (E_RNA) where: Base-Base interactions energy: -575.930 where: short stacking energy: -234.625 Base-Backbone interact. energy: -0.406 local terms energy: -285.130376 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -77.878 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -731.278525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.278525 (E_RNA) where: Base-Base interactions energy: -488.166 where: short stacking energy: -204.906 Base-Backbone interact. energy: -1.549 local terms energy: -241.563045 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -58.648 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -536.811488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.811488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.811488 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.750 local terms energy: -225.470159 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -440.290460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.290460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.290460 (E_RNA) where: Base-Base interactions energy: -236.879 where: short stacking energy: -118.874 Base-Backbone interact. energy: -2.139 local terms energy: -201.271920 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -314.648943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.648943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.648943 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -79.415 Base-Backbone interact. energy: -1.458 local terms energy: -167.834115 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -220.984762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.984762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984762 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -57.405 Base-Backbone interact. energy: -1.239 local terms energy: -157.888000 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: 9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -991.475860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.475860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.475860 (E_RNA) where: Base-Base interactions energy: -686.468 where: short stacking energy: -271.511 Base-Backbone interact. energy: -0.147 local terms energy: -304.860668 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -81.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -937.030535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.030535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.030535 (E_RNA) where: Base-Base interactions energy: -645.573 where: short stacking energy: -265.523 Base-Backbone interact. energy: -1.456 local terms energy: -290.001619 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -894.244379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.244379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.244379 (E_RNA) where: Base-Base interactions energy: -610.884 where: short stacking energy: -281.718 Base-Backbone interact. energy: -0.739 local terms energy: -282.620984 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -84.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -848.989033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.989033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.989033 (E_RNA) where: Base-Base interactions energy: -574.856 where: short stacking energy: -258.998 Base-Backbone interact. energy: -0.768 local terms energy: -273.364717 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -71.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -836.779462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.779462 (E_RNA) where: Base-Base interactions energy: -591.593 where: short stacking energy: -213.023 Base-Backbone interact. energy: -1.488 local terms energy: -243.698510 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -716.280687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.280687 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -185.535 Base-Backbone interact. energy: -0.976 local terms energy: -240.051205 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -505.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395749 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.601 local terms energy: -200.123800 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -411.568805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.568805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.568805 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -104.449 Base-Backbone interact. energy: 0.220 local terms energy: -191.450213 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -15.366 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -352.114167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.114167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.114167 (E_RNA) where: Base-Base interactions energy: -191.252 where: short stacking energy: -110.830 Base-Backbone interact. energy: 0.103 local terms energy: -160.965354 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -5.329 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -239.148969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.148969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.148969 (E_RNA) where: Base-Base interactions energy: -91.561 where: short stacking energy: -62.412 Base-Backbone interact. energy: -1.854 local terms energy: -145.734175 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: 11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -990.068548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.068548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.068548 (E_RNA) where: Base-Base interactions energy: -686.224 where: short stacking energy: -273.443 Base-Backbone interact. energy: -2.526 local terms energy: -301.318539 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -79.515 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -924.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.631473 (E_RNA) where: Base-Base interactions energy: -637.055 where: short stacking energy: -260.647 Base-Backbone interact. energy: -0.552 local terms energy: -287.023934 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -866.296155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.296155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.296155 (E_RNA) where: Base-Base interactions energy: -588.712 where: short stacking energy: -281.758 Base-Backbone interact. energy: -0.562 local terms energy: -277.022354 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -857.216478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.216478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.216478 (E_RNA) where: Base-Base interactions energy: -567.950 where: short stacking energy: -252.639 Base-Backbone interact. energy: -1.922 local terms energy: -287.344219 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -64.432 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -812.953640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.953640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.953640 (E_RNA) where: Base-Base interactions energy: -556.509 where: short stacking energy: -224.263 Base-Backbone interact. energy: -0.217 local terms energy: -256.227770 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -708.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.931432 (E_RNA) where: Base-Base interactions energy: -452.302 where: short stacking energy: -205.293 Base-Backbone interact. energy: -0.708 local terms energy: -255.921397 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -491.779222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.779222 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.966 local terms energy: -186.147399 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -373.045818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.045818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.045818 (E_RNA) where: Base-Base interactions energy: -195.229 where: short stacking energy: -110.487 Base-Backbone interact. energy: 1.263 local terms energy: -179.079869 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -357.243707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.243707 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.357 local terms energy: -185.080850 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -227.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636877 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -57.371 Base-Backbone interact. energy: 0.561 local terms energy: -152.542921 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: 8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1000.000326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.000326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.000326 (E_RNA) where: Base-Base interactions energy: -683.819 where: short stacking energy: -281.777 Base-Backbone interact. energy: -2.247 local terms energy: -313.933882 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -76.474 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: 281 Temperature: 0.950000 Total energy: -895.230066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.230066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.230066 (E_RNA) where: Base-Base interactions energy: -607.325 where: short stacking energy: -244.762 Base-Backbone interact. energy: -2.022 local terms energy: -285.883321 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -65.660 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -864.475988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.475988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.475988 (E_RNA) where: Base-Base interactions energy: -578.876 where: short stacking energy: -260.360 Base-Backbone interact. energy: -0.072 local terms energy: -285.527048 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -73.634 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -855.868086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.868086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.868086 (E_RNA) where: Base-Base interactions energy: -569.568 where: short stacking energy: -256.781 Base-Backbone interact. energy: 1.439 local terms energy: -287.739082 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -71.962 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -834.430375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.430375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.430375 (E_RNA) where: Base-Base interactions energy: -583.609 where: short stacking energy: -241.285 Base-Backbone interact. energy: -0.594 local terms energy: -250.226892 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -741.763508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.763508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.763508 (E_RNA) where: Base-Base interactions energy: -475.439 where: short stacking energy: -214.559 Base-Backbone interact. energy: -0.354 local terms energy: -265.969944 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -524.531386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.531386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531386 (E_RNA) where: Base-Base interactions energy: -316.065 where: short stacking energy: -126.878 Base-Backbone interact. energy: 0.014 local terms energy: -208.480793 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -350.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.361450 (E_RNA) where: Base-Base interactions energy: -162.750 where: short stacking energy: -104.090 Base-Backbone interact. energy: 0.583 local terms energy: -188.194805 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -342.393384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.393384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.393384 (E_RNA) where: Base-Base interactions energy: -165.915 where: short stacking energy: -86.588 Base-Backbone interact. energy: 0.276 local terms energy: -176.754456 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -260.555963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.555963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.555963 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -86.385 Base-Backbone interact. energy: 1.668 local terms energy: -154.707654 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -973.905090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.905090 (E_RNA) where: Base-Base interactions energy: -677.355 where: short stacking energy: -285.381 Base-Backbone interact. energy: 1.344 local terms energy: -297.894419 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -881.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.232758 (E_RNA) where: Base-Base interactions energy: -615.590 where: short stacking energy: -246.571 Base-Backbone interact. energy: -1.453 local terms energy: -264.189145 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -880.362052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.362052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.362052 (E_RNA) where: Base-Base interactions energy: -591.714 where: short stacking energy: -262.499 Base-Backbone interact. energy: -0.617 local terms energy: -288.030843 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -78.717 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -870.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.465423 (E_RNA) where: Base-Base interactions energy: -591.149 where: short stacking energy: -268.889 Base-Backbone interact. energy: -2.347 local terms energy: -276.969229 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -82.378 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -815.673410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.673410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.673410 (E_RNA) where: Base-Base interactions energy: -550.971 where: short stacking energy: -233.071 Base-Backbone interact. energy: -0.420 local terms energy: -264.282321 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -676.750861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.750861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.750861 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -199.035 Base-Backbone interact. energy: -2.013 local terms energy: -236.949289 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -519.032518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.032518 (E_RNA) where: Base-Base interactions energy: -311.376 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.774 local terms energy: -206.881654 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -382.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049387 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.229 local terms energy: -182.834357 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -367.421766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421766 (E_RNA) where: Base-Base interactions energy: -190.632 where: short stacking energy: -115.201 Base-Backbone interact. energy: 1.257 local terms energy: -178.046862 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -239.483976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.483976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.483976 (E_RNA) where: Base-Base interactions energy: -104.566 where: short stacking energy: -71.120 Base-Backbone interact. energy: 1.419 local terms energy: -136.336804 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: 5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -986.286930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.286930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.286930 (E_RNA) where: Base-Base interactions energy: -690.399 where: short stacking energy: -287.021 Base-Backbone interact. energy: -2.237 local terms energy: -293.651322 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -930.399518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.399518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.399518 (E_RNA) where: Base-Base interactions energy: -659.975 where: short stacking energy: -243.127 Base-Backbone interact. energy: -1.564 local terms energy: -268.860839 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -68.608 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -864.358334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.358334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.358334 (E_RNA) where: Base-Base interactions energy: -570.094 where: short stacking energy: -264.203 Base-Backbone interact. energy: -0.828 local terms energy: -293.436505 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -77.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -855.859455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.859455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.859455 (E_RNA) where: Base-Base interactions energy: -574.644 where: short stacking energy: -255.494 Base-Backbone interact. energy: 0.174 local terms energy: -281.389572 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -815.152078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.152078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.152078 (E_RNA) where: Base-Base interactions energy: -558.650 where: short stacking energy: -240.583 Base-Backbone interact. energy: -1.149 local terms energy: -255.352587 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -753.727958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.727958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.727958 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -224.517 Base-Backbone interact. energy: -0.636 local terms energy: -235.526298 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -504.252411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252411 (E_RNA) where: Base-Base interactions energy: -308.410 where: short stacking energy: -142.901 Base-Backbone interact. energy: 0.946 local terms energy: -196.788982 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -415.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.019443 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -108.759 Base-Backbone interact. energy: 1.832 local terms energy: -210.075399 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -367.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.278579 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -92.384 Base-Backbone interact. energy: 0.603 local terms energy: -178.310005 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -3.745 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -247.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.623158 (E_RNA) where: Base-Base interactions energy: -95.740 where: short stacking energy: -77.479 Base-Backbone interact. energy: 2.102 local terms energy: -153.984549 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -979.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.141375 (E_RNA) where: Base-Base interactions energy: -675.712 where: short stacking energy: -286.579 Base-Backbone interact. energy: -3.089 local terms energy: -300.339813 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -78.125 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -930.889638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.889638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.889638 (E_RNA) where: Base-Base interactions energy: -644.469 where: short stacking energy: -265.500 Base-Backbone interact. energy: -0.825 local terms energy: -285.595623 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -70.927 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -881.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.599145 (E_RNA) where: Base-Base interactions energy: -589.661 where: short stacking energy: -265.867 Base-Backbone interact. energy: -1.207 local terms energy: -290.731292 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -81.609 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -819.240640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.240640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.240640 (E_RNA) where: Base-Base interactions energy: -571.304 where: short stacking energy: -227.561 Base-Backbone interact. energy: -1.623 local terms energy: -246.313195 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -795.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150210 (E_RNA) where: Base-Base interactions energy: -548.717 where: short stacking energy: -231.790 Base-Backbone interact. energy: -0.861 local terms energy: -245.571785 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -769.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.931264 (E_RNA) where: Base-Base interactions energy: -524.545 where: short stacking energy: -221.382 Base-Backbone interact. energy: -0.067 local terms energy: -245.318910 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -538.053292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053292 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -149.975 Base-Backbone interact. energy: 2.239 local terms energy: -209.655444 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -34.509 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -399.238672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238672 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -113.115 Base-Backbone interact. energy: 0.491 local terms energy: -183.337810 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -6.356 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -388.819583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.819583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.819583 (E_RNA) where: Base-Base interactions energy: -219.803 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.593 local terms energy: -168.423235 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -3.455 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -238.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.369425 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -63.946 Base-Backbone interact. energy: -1.113 local terms energy: -163.533035 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -988.522074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.522074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.522074 (E_RNA) where: Base-Base interactions energy: -695.747 where: short stacking energy: -277.251 Base-Backbone interact. energy: 1.523 local terms energy: -294.297288 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -71.800 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -934.448799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.448799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.448799 (E_RNA) where: Base-Base interactions energy: -666.438 where: short stacking energy: -271.818 Base-Backbone interact. energy: -1.185 local terms energy: -266.825618 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -68.556 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -872.872130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.872130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.872130 (E_RNA) where: Base-Base interactions energy: -584.423 where: short stacking energy: -269.397 Base-Backbone interact. energy: 1.328 local terms energy: -289.777364 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -812.904662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.904662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.904662 (E_RNA) where: Base-Base interactions energy: -538.497 where: short stacking energy: -232.628 Base-Backbone interact. energy: -0.100 local terms energy: -274.307671 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -805.163273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.163273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.163273 (E_RNA) where: Base-Base interactions energy: -546.419 where: short stacking energy: -229.242 Base-Backbone interact. energy: -1.312 local terms energy: -257.432620 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -778.263047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.263047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.263047 (E_RNA) where: Base-Base interactions energy: -538.946 where: short stacking energy: -239.314 Base-Backbone interact. energy: -0.455 local terms energy: -238.862275 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -560.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974286 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -158.367 Base-Backbone interact. energy: -1.871 local terms energy: -208.317433 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -424.980150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.980150 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -123.523 Base-Backbone interact. energy: 0.689 local terms energy: -196.565495 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -400.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.701117 (E_RNA) where: Base-Base interactions energy: -223.946 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.879 local terms energy: -175.876686 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -10.895 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -239.145947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.145947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.145947 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -73.848 Base-Backbone interact. energy: 2.293 local terms energy: -156.019747 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -999.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.351043 (E_RNA) where: Base-Base interactions energy: -686.563 where: short stacking energy: -276.800 Base-Backbone interact. energy: -0.873 local terms energy: -311.914850 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -915.725702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.725702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.725702 (E_RNA) where: Base-Base interactions energy: -632.248 where: short stacking energy: -239.296 Base-Backbone interact. energy: -1.432 local terms energy: -282.044942 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -878.923338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.923338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.923338 (E_RNA) where: Base-Base interactions energy: -580.747 where: short stacking energy: -246.448 Base-Backbone interact. energy: -0.520 local terms energy: -297.656580 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -854.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.711446 (E_RNA) where: Base-Base interactions energy: -587.581 where: short stacking energy: -249.374 Base-Backbone interact. energy: 0.026 local terms energy: -267.156767 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -823.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.138644 (E_RNA) where: Base-Base interactions energy: -556.275 where: short stacking energy: -251.692 Base-Backbone interact. energy: -0.566 local terms energy: -266.297641 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -783.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.209281 (E_RNA) where: Base-Base interactions energy: -531.378 where: short stacking energy: -219.092 Base-Backbone interact. energy: -1.326 local terms energy: -250.505649 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -594.927112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927112 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.345 local terms energy: -233.470782 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -42.165 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -408.626088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.626088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.626088 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -127.805 Base-Backbone interact. energy: -1.925 local terms energy: -179.797631 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -401.183752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.183752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.183752 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.374 local terms energy: -186.767606 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -250.601019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.601019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.601019 (E_RNA) where: Base-Base interactions energy: -83.952 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.662 local terms energy: -165.987510 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: 13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -992.899214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.899214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.899214 (E_RNA) where: Base-Base interactions energy: -687.670 where: short stacking energy: -272.695 Base-Backbone interact. energy: -1.911 local terms energy: -303.317576 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -83.083 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -926.802609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.802609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.802609 (E_RNA) where: Base-Base interactions energy: -634.349 where: short stacking energy: -252.602 Base-Backbone interact. energy: -1.402 local terms energy: -291.051079 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -862.183484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.183484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.183484 (E_RNA) where: Base-Base interactions energy: -581.081 where: short stacking energy: -229.703 Base-Backbone interact. energy: 1.832 local terms energy: -282.933621 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -870.135600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.135600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.135600 (E_RNA) where: Base-Base interactions energy: -584.224 where: short stacking energy: -276.624 Base-Backbone interact. energy: -0.155 local terms energy: -285.756194 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -815.191474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.191474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.191474 (E_RNA) where: Base-Base interactions energy: -558.418 where: short stacking energy: -246.531 Base-Backbone interact. energy: -0.536 local terms energy: -256.237985 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -72.919 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -741.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.584997 (E_RNA) where: Base-Base interactions energy: -498.463 where: short stacking energy: -213.788 Base-Backbone interact. energy: -0.858 local terms energy: -242.264548 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -539.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.919904 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -160.346 Base-Backbone interact. energy: -1.154 local terms energy: -226.460150 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -39.416 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -436.339926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.339926 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.954 local terms energy: -194.902354 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -413.561324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.561324 (E_RNA) where: Base-Base interactions energy: -227.005 where: short stacking energy: -115.638 Base-Backbone interact. energy: 1.110 local terms energy: -187.666189 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -29.681 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -256.411644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.411644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411644 (E_RNA) where: Base-Base interactions energy: -116.104 where: short stacking energy: -69.503 Base-Backbone interact. energy: 1.968 local terms energy: -142.275856 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: 13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -983.525626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.525626 (E_RNA) where: Base-Base interactions energy: -679.212 where: short stacking energy: -259.933 Base-Backbone interact. energy: -0.001 local terms energy: -304.312128 where: bonds (distance) C4'-P energy: -66.913 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -70.876 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -911.793864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.793864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.793864 (E_RNA) where: Base-Base interactions energy: -633.669 where: short stacking energy: -237.140 Base-Backbone interact. energy: 3.816 local terms energy: -281.940743 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -895.716877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.716877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.716877 (E_RNA) where: Base-Base interactions energy: -603.636 where: short stacking energy: -260.587 Base-Backbone interact. energy: -2.270 local terms energy: -289.810868 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -72.189 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -808.175782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.175782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.175782 (E_RNA) where: Base-Base interactions energy: -545.414 where: short stacking energy: -223.903 Base-Backbone interact. energy: -2.144 local terms energy: -260.618635 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -58.337 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -811.085752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.085752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.085752 (E_RNA) where: Base-Base interactions energy: -547.835 where: short stacking energy: -246.568 Base-Backbone interact. energy: -0.603 local terms energy: -262.647219 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -73.825 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -742.569962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.569962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.569962 (E_RNA) where: Base-Base interactions energy: -505.947 where: short stacking energy: -208.403 Base-Backbone interact. energy: -1.060 local terms energy: -235.562853 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -54.746 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -504.934292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.934292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934292 (E_RNA) where: Base-Base interactions energy: -307.278 where: short stacking energy: -159.752 Base-Backbone interact. energy: -1.902 local terms energy: -195.754333 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -21.699 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -534.892279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.892279 (E_RNA) where: Base-Base interactions energy: -332.470 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.206 local terms energy: -202.216422 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -400.038824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038824 (E_RNA) where: Base-Base interactions energy: -218.709 where: short stacking energy: -116.151 Base-Backbone interact. energy: 2.006 local terms energy: -183.335961 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -9.091 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -225.502037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502037 (E_RNA) where: Base-Base interactions energy: -70.430 where: short stacking energy: -56.716 Base-Backbone interact. energy: 2.004 local terms energy: -157.076051 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: 11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -973.077861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.077861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.077861 (E_RNA) where: Base-Base interactions energy: -684.759 where: short stacking energy: -275.210 Base-Backbone interact. energy: -1.858 local terms energy: -286.460164 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -920.506297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.506297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.506297 (E_RNA) where: Base-Base interactions energy: -629.977 where: short stacking energy: -259.461 Base-Backbone interact. energy: -0.804 local terms energy: -289.725703 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -904.289780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.289780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.289780 (E_RNA) where: Base-Base interactions energy: -611.458 where: short stacking energy: -263.331 Base-Backbone interact. energy: -0.408 local terms energy: -292.423783 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -836.750903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.750903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.750903 (E_RNA) where: Base-Base interactions energy: -560.858 where: short stacking energy: -236.408 Base-Backbone interact. energy: -1.030 local terms energy: -274.863554 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -802.668695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.668695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.668695 (E_RNA) where: Base-Base interactions energy: -541.861 where: short stacking energy: -223.451 Base-Backbone interact. energy: 0.111 local terms energy: -260.918660 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -754.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.958291 (E_RNA) where: Base-Base interactions energy: -513.902 where: short stacking energy: -218.085 Base-Backbone interact. energy: 1.209 local terms energy: -242.264880 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -500.701104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.701104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.701104 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -150.871 Base-Backbone interact. energy: 0.713 local terms energy: -218.323085 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -486.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388621 (E_RNA) where: Base-Base interactions energy: -279.265 where: short stacking energy: -131.527 Base-Backbone interact. energy: 0.080 local terms energy: -207.203508 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -377.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.641498 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -99.751 Base-Backbone interact. energy: -1.265 local terms energy: -168.794057 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -6.659 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -245.437719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.437719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437719 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -63.871 Base-Backbone interact. energy: -1.045 local terms energy: -157.027107 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -990.545512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.545512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.545512 (E_RNA) where: Base-Base interactions energy: -701.101 where: short stacking energy: -282.048 Base-Backbone interact. energy: -0.192 local terms energy: -289.252593 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -900.587774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.587774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.587774 (E_RNA) where: Base-Base interactions energy: -622.267 where: short stacking energy: -260.272 Base-Backbone interact. energy: -0.741 local terms energy: -277.579337 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -874.059627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.059627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.059627 (E_RNA) where: Base-Base interactions energy: -593.838 where: short stacking energy: -257.254 Base-Backbone interact. energy: 0.156 local terms energy: -280.377819 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -842.830497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.830497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.830497 (E_RNA) where: Base-Base interactions energy: -552.169 where: short stacking energy: -222.960 Base-Backbone interact. energy: -0.535 local terms energy: -290.127245 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -776.420942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.420942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.420942 (E_RNA) where: Base-Base interactions energy: -524.276 where: short stacking energy: -219.868 Base-Backbone interact. energy: 2.691 local terms energy: -254.835483 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -62.503 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -791.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.128995 (E_RNA) where: Base-Base interactions energy: -558.084 where: short stacking energy: -214.111 Base-Backbone interact. energy: -0.396 local terms energy: -232.649563 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -492.741548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741548 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -123.849 Base-Backbone interact. energy: -2.454 local terms energy: -223.507029 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -33.350 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -454.337102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.337102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.337102 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -146.426 Base-Backbone interact. energy: 3.904 local terms energy: -186.201065 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -19.030 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -381.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.773496 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.299 local terms energy: -176.126021 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -2.746 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -239.947973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.947973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.947973 (E_RNA) where: Base-Base interactions energy: -95.253 where: short stacking energy: -62.912 Base-Backbone interact. energy: 1.403 local terms energy: -146.097599 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -986.611246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.611246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.611246 (E_RNA) where: Base-Base interactions energy: -687.338 where: short stacking energy: -287.836 Base-Backbone interact. energy: -1.933 local terms energy: -297.340546 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -77.083 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -907.773625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.773625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.773625 (E_RNA) where: Base-Base interactions energy: -610.792 where: short stacking energy: -253.797 Base-Backbone interact. energy: -2.504 local terms energy: -294.477698 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -75.536 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -873.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.838946 (E_RNA) where: Base-Base interactions energy: -602.563 where: short stacking energy: -244.951 Base-Backbone interact. energy: -1.871 local terms energy: -269.404991 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -70.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -853.139341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.139341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.139341 (E_RNA) where: Base-Base interactions energy: -580.528 where: short stacking energy: -258.614 Base-Backbone interact. energy: -0.688 local terms energy: -271.923114 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -76.634 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -778.332977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.332977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332977 (E_RNA) where: Base-Base interactions energy: -517.831 where: short stacking energy: -227.515 Base-Backbone interact. energy: -0.026 local terms energy: -260.475946 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -805.540192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.540192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.540192 (E_RNA) where: Base-Base interactions energy: -553.088 where: short stacking energy: -232.590 Base-Backbone interact. energy: -1.274 local terms energy: -251.178428 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -62.534 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -509.344508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344508 (E_RNA) where: Base-Base interactions energy: -287.903 where: short stacking energy: -129.548 Base-Backbone interact. energy: 0.431 local terms energy: -221.872684 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -471.019007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019007 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.151 local terms energy: -195.465390 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -371.344788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.344788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.344788 (E_RNA) where: Base-Base interactions energy: -191.308 where: short stacking energy: -101.524 Base-Backbone interact. energy: 0.741 local terms energy: -180.777267 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -239.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007784 (E_RNA) where: Base-Base interactions energy: -101.190 where: short stacking energy: -84.438 Base-Backbone interact. energy: 1.760 local terms energy: -139.578267 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -27.907 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1013.865290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.865290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.865290 (E_RNA) where: Base-Base interactions energy: -704.922 where: short stacking energy: -282.801 Base-Backbone interact. energy: -1.930 local terms energy: -307.013641 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -915.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.188690 (E_RNA) where: Base-Base interactions energy: -615.502 where: short stacking energy: -285.927 Base-Backbone interact. energy: -1.297 local terms energy: -298.389696 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -85.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -891.163318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.163318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.163318 (E_RNA) where: Base-Base interactions energy: -632.320 where: short stacking energy: -235.537 Base-Backbone interact. energy: 0.123 local terms energy: -258.966203 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -849.993327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.993327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.993327 (E_RNA) where: Base-Base interactions energy: -567.101 where: short stacking energy: -254.694 Base-Backbone interact. energy: -1.189 local terms energy: -281.702925 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -819.188021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.188021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.188021 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -250.132 Base-Backbone interact. energy: -0.432 local terms energy: -247.575610 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -758.396186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.396186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.396186 (E_RNA) where: Base-Base interactions energy: -513.148 where: short stacking energy: -210.164 Base-Backbone interact. energy: -1.778 local terms energy: -243.470177 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -537.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919399 (E_RNA) where: Base-Base interactions energy: -318.872 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.373 local terms energy: -218.675034 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -467.973510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.973510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.973510 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -128.050 Base-Backbone interact. energy: 0.309 local terms energy: -208.235518 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -33.817 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: 292 Temperature: 1.300000 Total energy: -310.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994333 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -94.019 Base-Backbone interact. energy: 2.043 local terms energy: -160.187104 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: 14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -237.194838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.194838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.194838 (E_RNA) where: Base-Base interactions energy: -103.865 where: short stacking energy: -71.235 Base-Backbone interact. energy: -1.393 local terms energy: -131.936651 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: 7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1011.129081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.129081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.129081 (E_RNA) where: Base-Base interactions energy: -703.464 where: short stacking energy: -281.082 Base-Backbone interact. energy: -0.728 local terms energy: -306.937630 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -953.952477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.952477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.952477 (E_RNA) where: Base-Base interactions energy: -635.342 where: short stacking energy: -278.223 Base-Backbone interact. energy: -1.182 local terms energy: -317.428377 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -858.708729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.708729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.708729 (E_RNA) where: Base-Base interactions energy: -580.590 where: short stacking energy: -227.529 Base-Backbone interact. energy: -0.574 local terms energy: -277.544492 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -64.118 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -877.671955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.671955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.671955 (E_RNA) where: Base-Base interactions energy: -585.605 where: short stacking energy: -268.937 Base-Backbone interact. energy: -0.348 local terms energy: -291.718893 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -80.531 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -839.023130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.023130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023130 (E_RNA) where: Base-Base interactions energy: -568.100 where: short stacking energy: -241.330 Base-Backbone interact. energy: -0.606 local terms energy: -270.316757 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -68.895 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -748.199321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.199321 (E_RNA) where: Base-Base interactions energy: -494.095 where: short stacking energy: -214.333 Base-Backbone interact. energy: 1.204 local terms energy: -255.308463 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -525.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.989493 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.326 local terms energy: -218.768408 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -351.009884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.009884 (E_RNA) where: Base-Base interactions energy: -178.627 where: short stacking energy: -118.504 Base-Backbone interact. energy: 0.100 local terms energy: -172.482644 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -454.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.364767 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.533 local terms energy: -194.142535 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -12.596 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -279.167483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.167483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.167483 (E_RNA) where: Base-Base interactions energy: -101.072 where: short stacking energy: -84.534 Base-Backbone interact. energy: 1.200 local terms energy: -179.295257 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1002.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.470807 (E_RNA) where: Base-Base interactions energy: -692.242 where: short stacking energy: -265.219 Base-Backbone interact. energy: -1.599 local terms energy: -308.629462 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -948.394997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.394997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.394997 (E_RNA) where: Base-Base interactions energy: -653.625 where: short stacking energy: -285.870 Base-Backbone interact. energy: -0.084 local terms energy: -294.686463 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -895.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.962231 (E_RNA) where: Base-Base interactions energy: -610.753 where: short stacking energy: -267.761 Base-Backbone interact. energy: -0.507 local terms energy: -284.701760 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -846.998807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.998807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.998807 (E_RNA) where: Base-Base interactions energy: -588.557 where: short stacking energy: -241.782 Base-Backbone interact. energy: 0.497 local terms energy: -258.939011 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -64.345 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -820.344032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.344032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.344032 (E_RNA) where: Base-Base interactions energy: -559.548 where: short stacking energy: -229.080 Base-Backbone interact. energy: 0.072 local terms energy: -260.868097 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -738.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.172021 (E_RNA) where: Base-Base interactions energy: -511.604 where: short stacking energy: -212.849 Base-Backbone interact. energy: 1.776 local terms energy: -228.343932 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -48.298 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -507.645575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645575 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -133.060 Base-Backbone interact. energy: 2.937 local terms energy: -216.306279 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -390.871517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.871517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.871517 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -113.110 Base-Backbone interact. energy: -1.092 local terms energy: -187.216360 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -328.194236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.194236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.194236 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.035 local terms energy: -153.244201 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -277.355689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.355689 (E_RNA) where: Base-Base interactions energy: -126.204 where: short stacking energy: -64.965 Base-Backbone interact. energy: -1.478 local terms energy: -149.672805 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -18.750 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1013.798757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.798757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.798757 (E_RNA) where: Base-Base interactions energy: -708.026 where: short stacking energy: -280.212 Base-Backbone interact. energy: -2.190 local terms energy: -303.582831 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -942.084268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.084268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.084268 (E_RNA) where: Base-Base interactions energy: -627.252 where: short stacking energy: -283.999 Base-Backbone interact. energy: 0.076 local terms energy: -314.908040 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -89.708 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -918.279093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.279093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.279093 (E_RNA) where: Base-Base interactions energy: -617.507 where: short stacking energy: -279.756 Base-Backbone interact. energy: -0.475 local terms energy: -300.296850 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -88.168 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -838.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.208125 (E_RNA) where: Base-Base interactions energy: -556.335 where: short stacking energy: -246.314 Base-Backbone interact. energy: 0.280 local terms energy: -282.153000 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -827.945551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.945551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.945551 (E_RNA) where: Base-Base interactions energy: -560.019 where: short stacking energy: -236.067 Base-Backbone interact. energy: -1.078 local terms energy: -266.848777 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -65.274 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -685.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.650174 (E_RNA) where: Base-Base interactions energy: -466.225 where: short stacking energy: -193.682 Base-Backbone interact. energy: -0.473 local terms energy: -218.952954 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -521.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804816 (E_RNA) where: Base-Base interactions energy: -297.321 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.568 local terms energy: -223.915310 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -422.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.556657 (E_RNA) where: Base-Base interactions energy: -239.490 where: short stacking energy: -116.253 Base-Backbone interact. energy: -1.378 local terms energy: -181.688349 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -342.155201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.155201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.155201 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.245 local terms energy: -158.403609 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: 3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -272.922183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.922183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.922183 (E_RNA) where: Base-Base interactions energy: -120.607 where: short stacking energy: -76.194 Base-Backbone interact. energy: -2.377 local terms energy: -149.937656 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: 9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1004.895641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.895641 (E_RNA) where: Base-Base interactions energy: -689.073 where: short stacking energy: -280.951 Base-Backbone interact. energy: -1.697 local terms energy: -314.125254 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -940.704652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.704652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.704652 (E_RNA) where: Base-Base interactions energy: -628.872 where: short stacking energy: -291.546 Base-Backbone interact. energy: -0.507 local terms energy: -311.325511 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -88.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -920.343059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.343059 (E_RNA) where: Base-Base interactions energy: -615.861 where: short stacking energy: -274.217 Base-Backbone interact. energy: -0.569 local terms energy: -303.912546 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -87.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -864.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.334594 (E_RNA) where: Base-Base interactions energy: -590.058 where: short stacking energy: -245.911 Base-Backbone interact. energy: -0.195 local terms energy: -274.081134 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -67.808 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -840.800940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.800940 (E_RNA) where: Base-Base interactions energy: -568.201 where: short stacking energy: -229.352 Base-Backbone interact. energy: -0.485 local terms energy: -272.114620 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -701.605414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.605414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.605414 (E_RNA) where: Base-Base interactions energy: -466.454 where: short stacking energy: -199.855 Base-Backbone interact. energy: -0.968 local terms energy: -234.183131 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -52.653 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -569.565483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565483 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.926 local terms energy: -218.657765 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -383.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.579842 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.584 local terms energy: -182.724150 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -8.207 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -375.991529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991529 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -110.980 Base-Backbone interact. energy: 0.625 local terms energy: -173.824190 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -258.228100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.228100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.228100 (E_RNA) where: Base-Base interactions energy: -80.476 where: short stacking energy: -46.535 Base-Backbone interact. energy: 2.232 local terms energy: -179.984110 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: 11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -994.525746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.525746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.525746 (E_RNA) where: Base-Base interactions energy: -691.652 where: short stacking energy: -288.906 Base-Backbone interact. energy: -0.921 local terms energy: -301.953068 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -933.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.487539 (E_RNA) where: Base-Base interactions energy: -623.231 where: short stacking energy: -275.734 Base-Backbone interact. energy: -0.442 local terms energy: -309.814793 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -83.966 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: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -916.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.147617 (E_RNA) where: Base-Base interactions energy: -624.221 where: short stacking energy: -288.513 Base-Backbone interact. energy: 1.128 local terms energy: -293.055203 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -90.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -870.880475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.880475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.880475 (E_RNA) where: Base-Base interactions energy: -622.146 where: short stacking energy: -242.856 Base-Backbone interact. energy: -0.243 local terms energy: -248.491139 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -63.328 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -782.806842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.806842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.806842 (E_RNA) where: Base-Base interactions energy: -511.547 where: short stacking energy: -209.193 Base-Backbone interact. energy: 0.239 local terms energy: -271.497991 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -59.998 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: 297 Temperature: 1.150000 Total energy: -700.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.194340 (E_RNA) where: Base-Base interactions energy: -472.022 where: short stacking energy: -209.321 Base-Backbone interact. energy: -0.603 local terms energy: -227.570217 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -581.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646849 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.397 local terms energy: -214.101342 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -424.789327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.789327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.789327 (E_RNA) where: Base-Base interactions energy: -224.056 where: short stacking energy: -107.453 Base-Backbone interact. energy: 0.580 local terms energy: -201.313062 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -353.116812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.116812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.116812 (E_RNA) where: Base-Base interactions energy: -183.907 where: short stacking energy: -96.762 Base-Backbone interact. energy: -1.512 local terms energy: -167.698455 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -255.109028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.109028 (E_RNA) where: Base-Base interactions energy: -76.168 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.407 local terms energy: -178.533886 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1002.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.250167 (E_RNA) where: Base-Base interactions energy: -695.805 where: short stacking energy: -284.861 Base-Backbone interact. energy: -1.689 local terms energy: -304.756976 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -76.590 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -921.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.814295 (E_RNA) where: Base-Base interactions energy: -621.310 where: short stacking energy: -285.608 Base-Backbone interact. energy: 0.153 local terms energy: -300.657236 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -83.629 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -937.376713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.376713 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -295.482 Base-Backbone interact. energy: -0.766 local terms energy: -313.908266 where: bonds (distance) C4'-P energy: -61.507 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -95.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -865.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.912124 (E_RNA) where: Base-Base interactions energy: -599.639 where: short stacking energy: -240.103 Base-Backbone interact. energy: -1.348 local terms energy: -264.924493 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -65.793 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -789.328097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.328097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.328097 (E_RNA) where: Base-Base interactions energy: -521.001 where: short stacking energy: -224.917 Base-Backbone interact. energy: -2.257 local terms energy: -266.069908 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -711.115490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.115490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.115490 (E_RNA) where: Base-Base interactions energy: -477.553 where: short stacking energy: -196.239 Base-Backbone interact. energy: 0.766 local terms energy: -234.328542 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -53.754 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -630.764104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.764104 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -176.002 Base-Backbone interact. energy: 1.042 local terms energy: -225.315254 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -46.936 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -489.813556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.813556 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -139.269 Base-Backbone interact. energy: 0.452 local terms energy: -194.679872 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -315.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313525 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -81.997 Base-Backbone interact. energy: -2.517 local terms energy: -159.648061 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -249.091612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.091612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.091612 (E_RNA) where: Base-Base interactions energy: -91.570 where: short stacking energy: -70.874 Base-Backbone interact. energy: -1.329 local terms energy: -156.192323 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -17.265 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -982.246597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.246597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.246597 (E_RNA) where: Base-Base interactions energy: -687.706 where: short stacking energy: -284.603 Base-Backbone interact. energy: -0.747 local terms energy: -293.794184 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -944.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.864372 (E_RNA) where: Base-Base interactions energy: -654.716 where: short stacking energy: -289.987 Base-Backbone interact. energy: -0.078 local terms energy: -290.070364 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -91.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -916.546078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.546078 (E_RNA) where: Base-Base interactions energy: -623.487 where: short stacking energy: -278.877 Base-Backbone interact. energy: -0.714 local terms energy: -292.344991 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -90.157 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -860.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.316104 (E_RNA) where: Base-Base interactions energy: -593.202 where: short stacking energy: -235.740 Base-Backbone interact. energy: -1.448 local terms energy: -265.665410 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -60.793 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -792.899218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.899218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.899218 (E_RNA) where: Base-Base interactions energy: -524.378 where: short stacking energy: -219.012 Base-Backbone interact. energy: -0.711 local terms energy: -267.809871 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -627.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.142307 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.313 local terms energy: -219.068337 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -44.070 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -641.071787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.071787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.071787 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.369 local terms energy: -215.241822 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -38.189 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -463.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.003352 (E_RNA) where: Base-Base interactions energy: -277.712 where: short stacking energy: -121.812 Base-Backbone interact. energy: -1.573 local terms energy: -183.718053 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -327.025545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025545 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -89.674 Base-Backbone interact. energy: -1.100 local terms energy: -154.528242 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -0.118 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: 299 Temperature: 1.350000 Total energy: -226.723285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.723285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.723285 (E_RNA) where: Base-Base interactions energy: -74.556 where: short stacking energy: -71.817 Base-Backbone interact. energy: 2.803 local terms energy: -154.970251 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: 5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -990.800060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.800060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.800060 (E_RNA) where: Base-Base interactions energy: -696.225 where: short stacking energy: -281.303 Base-Backbone interact. energy: -2.128 local terms energy: -292.447004 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -78.140 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -940.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.931157 (E_RNA) where: Base-Base interactions energy: -626.643 where: short stacking energy: -285.471 Base-Backbone interact. energy: -0.028 local terms energy: -314.260919 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -86.660 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -902.436478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.436478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436478 (E_RNA) where: Base-Base interactions energy: -622.008 where: short stacking energy: -267.981 Base-Backbone interact. energy: -0.703 local terms energy: -279.726085 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -83.916 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -849.544346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.544346 (E_RNA) where: Base-Base interactions energy: -589.418 where: short stacking energy: -227.107 Base-Backbone interact. energy: -1.454 local terms energy: -258.672181 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -807.085096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.085096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.085096 (E_RNA) where: Base-Base interactions energy: -548.692 where: short stacking energy: -220.943 Base-Backbone interact. energy: 2.262 local terms energy: -260.655534 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -73.316 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -654.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.970819 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.282 local terms energy: -225.773614 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -649.903502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.903502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903502 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -184.022 Base-Backbone interact. energy: -1.589 local terms energy: -237.201483 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -459.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.604082 (E_RNA) where: Base-Base interactions energy: -272.273 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.393 local terms energy: -186.938103 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -348.420643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.420643 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.559 local terms energy: -179.215972 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -15.470 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: 300 Temperature: 1.350000 Total energy: -233.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991322 (E_RNA) where: Base-Base interactions energy: -85.353 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.295 local terms energy: -148.343225 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: 5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -971.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.862341 (E_RNA) where: Base-Base interactions energy: -674.573 where: short stacking energy: -282.542 Base-Backbone interact. energy: -1.778 local terms energy: -295.511712 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -943.918824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.918824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.918824 (E_RNA) where: Base-Base interactions energy: -619.389 where: short stacking energy: -278.326 Base-Backbone interact. energy: -1.259 local terms energy: -323.271443 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -94.870 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -907.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.708203 (E_RNA) where: Base-Base interactions energy: -625.368 where: short stacking energy: -268.529 Base-Backbone interact. energy: -0.299 local terms energy: -282.041592 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -90.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -880.814813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.814813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.814813 (E_RNA) where: Base-Base interactions energy: -623.110 where: short stacking energy: -243.764 Base-Backbone interact. energy: 5.354 local terms energy: -263.059401 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -847.728350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.728350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.728350 (E_RNA) where: Base-Base interactions energy: -583.875 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.390 local terms energy: -263.462741 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -668.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.933298 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -196.723 Base-Backbone interact. energy: 4.027 local terms energy: -230.668511 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -634.933816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.933816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.933816 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -190.908 Base-Backbone interact. energy: -2.774 local terms energy: -221.860437 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -447.743372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.743372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743372 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -123.195 Base-Backbone interact. energy: 3.468 local terms energy: -192.117263 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -313.845218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.845218 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -95.412 Base-Backbone interact. energy: -1.768 local terms energy: -159.065864 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -265.839231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.839231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.839231 (E_RNA) where: Base-Base interactions energy: -74.340 where: short stacking energy: -53.324 Base-Backbone interact. energy: 0.412 local terms energy: -191.910620 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -994.289298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.289298 (E_RNA) where: Base-Base interactions energy: -682.717 where: short stacking energy: -275.380 Base-Backbone interact. energy: -0.099 local terms energy: -311.473852 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -82.576 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -951.525985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.525985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.525985 (E_RNA) where: Base-Base interactions energy: -656.187 where: short stacking energy: -291.629 Base-Backbone interact. energy: 0.703 local terms energy: -296.042361 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -89.141 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -897.154140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.154140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.154140 (E_RNA) where: Base-Base interactions energy: -609.351 where: short stacking energy: -264.812 Base-Backbone interact. energy: -0.869 local terms energy: -286.934012 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -877.877958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.877958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.877958 (E_RNA) where: Base-Base interactions energy: -598.287 where: short stacking energy: -247.887 Base-Backbone interact. energy: -0.574 local terms energy: -279.017675 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -72.313 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -815.714840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.714840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.714840 (E_RNA) where: Base-Base interactions energy: -556.814 where: short stacking energy: -225.428 Base-Backbone interact. energy: -1.060 local terms energy: -257.840089 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -748.376548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.376548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.376548 (E_RNA) where: Base-Base interactions energy: -517.040 where: short stacking energy: -222.155 Base-Backbone interact. energy: -0.567 local terms energy: -230.769701 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -56.304 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -629.223041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.223041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.223041 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -183.869 Base-Backbone interact. energy: -1.086 local terms energy: -213.643464 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -429.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.327856 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -126.901 Base-Backbone interact. energy: 0.513 local terms energy: -185.542684 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -312.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.604303 (E_RNA) where: Base-Base interactions energy: -148.088 where: short stacking energy: -103.274 Base-Backbone interact. energy: -1.552 local terms energy: -162.964476 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -14.985 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: 302 Temperature: 1.350000 Total energy: -232.847946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.847946 (E_RNA) where: Base-Base interactions energy: -102.801 where: short stacking energy: -81.269 Base-Backbone interact. energy: 1.332 local terms energy: -131.378535 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -982.671930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.671930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.671930 (E_RNA) where: Base-Base interactions energy: -691.243 where: short stacking energy: -274.817 Base-Backbone interact. energy: -3.172 local terms energy: -288.256592 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -80.813 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -944.872266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.872266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.872266 (E_RNA) where: Base-Base interactions energy: -640.463 where: short stacking energy: -279.459 Base-Backbone interact. energy: -0.925 local terms energy: -303.484153 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -88.977 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -913.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.133063 (E_RNA) where: Base-Base interactions energy: -627.428 where: short stacking energy: -259.177 Base-Backbone interact. energy: -2.952 local terms energy: -282.753273 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -874.129188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.129188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.129188 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -251.853 Base-Backbone interact. energy: 0.856 local terms energy: -297.027614 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -811.737852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.737852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.737852 (E_RNA) where: Base-Base interactions energy: -563.281 where: short stacking energy: -238.202 Base-Backbone interact. energy: 1.034 local terms energy: -249.490512 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -685.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.715986 (E_RNA) where: Base-Base interactions energy: -455.647 where: short stacking energy: -213.705 Base-Backbone interact. energy: -1.604 local terms energy: -228.464501 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -59.158 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -691.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.432380 (E_RNA) where: Base-Base interactions energy: -464.023 where: short stacking energy: -205.798 Base-Backbone interact. energy: 1.204 local terms energy: -228.613409 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -423.625185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.625185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.625185 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -119.423 Base-Backbone interact. energy: -1.108 local terms energy: -190.231235 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -330.526380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.526380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.526380 (E_RNA) where: Base-Base interactions energy: -151.904 where: short stacking energy: -99.337 Base-Backbone interact. energy: 0.189 local terms energy: -178.811601 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -225.390425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390425 (E_RNA) where: Base-Base interactions energy: -72.318 where: short stacking energy: -65.621 Base-Backbone interact. energy: -1.221 local terms energy: -151.851669 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -998.514258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.514258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.514258 (E_RNA) where: Base-Base interactions energy: -687.568 where: short stacking energy: -272.074 Base-Backbone interact. energy: -1.927 local terms energy: -309.019101 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -79.159 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -942.945687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.945687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.945687 (E_RNA) where: Base-Base interactions energy: -634.129 where: short stacking energy: -295.021 Base-Backbone interact. energy: 0.316 local terms energy: -309.133375 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -92.248 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -914.345681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.345681 (E_RNA) where: Base-Base interactions energy: -622.730 where: short stacking energy: -268.326 Base-Backbone interact. energy: -0.047 local terms energy: -291.568795 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -894.870508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.870508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.870508 (E_RNA) where: Base-Base interactions energy: -611.405 where: short stacking energy: -248.822 Base-Backbone interact. energy: -1.516 local terms energy: -281.949005 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -838.683953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.683953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.683953 (E_RNA) where: Base-Base interactions energy: -594.559 where: short stacking energy: -226.845 Base-Backbone interact. energy: 2.353 local terms energy: -246.477491 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -668.360332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.360332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.360332 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -181.425 Base-Backbone interact. energy: 0.716 local terms energy: -237.072565 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -697.602348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.602348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.602348 (E_RNA) where: Base-Base interactions energy: -455.698 where: short stacking energy: -186.188 Base-Backbone interact. energy: -1.255 local terms energy: -240.649201 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -422.242650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.242650 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -127.069 Base-Backbone interact. energy: -1.865 local terms energy: -160.528212 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -329.720943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.720943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.720943 (E_RNA) where: Base-Base interactions energy: -145.833 where: short stacking energy: -86.800 Base-Backbone interact. energy: -1.272 local terms energy: -182.615382 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -4.749 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -273.485435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.485435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.485435 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.458 local terms energy: -148.710018 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: 5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -982.141210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.141210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.141210 (E_RNA) where: Base-Base interactions energy: -679.844 where: short stacking energy: -273.782 Base-Backbone interact. energy: -2.230 local terms energy: -300.066298 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -74.714 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -943.615086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.615086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.615086 (E_RNA) where: Base-Base interactions energy: -626.094 where: short stacking energy: -291.524 Base-Backbone interact. energy: -1.028 local terms energy: -316.493280 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -914.234976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.234976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.234976 (E_RNA) where: Base-Base interactions energy: -626.346 where: short stacking energy: -264.929 Base-Backbone interact. energy: 0.381 local terms energy: -288.269738 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -79.016 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -876.041268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.041268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.041268 (E_RNA) where: Base-Base interactions energy: -608.613 where: short stacking energy: -255.947 Base-Backbone interact. energy: 0.761 local terms energy: -268.189965 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -789.275228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.275228 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -235.137 Base-Backbone interact. energy: -2.262 local terms energy: -242.107848 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -748.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.255506 (E_RNA) where: Base-Base interactions energy: -509.863 where: short stacking energy: -211.753 Base-Backbone interact. energy: -1.263 local terms energy: -237.129604 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -63.983 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -667.277957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.277957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.277957 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -197.857 Base-Backbone interact. energy: 2.223 local terms energy: -242.566376 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -414.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757397 (E_RNA) where: Base-Base interactions energy: -235.176 where: short stacking energy: -115.197 Base-Backbone interact. energy: -1.663 local terms energy: -177.918947 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -11.741 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -327.963571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963571 (E_RNA) where: Base-Base interactions energy: -165.238 where: short stacking energy: -104.368 Base-Backbone interact. energy: 0.821 local terms energy: -163.546495 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -245.346293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.346293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.346293 (E_RNA) where: Base-Base interactions energy: -73.016 where: short stacking energy: -69.660 Base-Backbone interact. energy: 1.620 local terms energy: -173.950763 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -980.492462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.492462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.492462 (E_RNA) where: Base-Base interactions energy: -673.709 where: short stacking energy: -282.288 Base-Backbone interact. energy: -1.560 local terms energy: -305.223407 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -943.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.198458 (E_RNA) where: Base-Base interactions energy: -639.428 where: short stacking energy: -289.887 Base-Backbone interact. energy: 2.104 local terms energy: -305.874468 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -915.294787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.294787 (E_RNA) where: Base-Base interactions energy: -610.509 where: short stacking energy: -262.442 Base-Backbone interact. energy: -3.066 local terms energy: -301.720170 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -87.089 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -854.279450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.279450 (E_RNA) where: Base-Base interactions energy: -592.079 where: short stacking energy: -227.969 Base-Backbone interact. energy: 1.333 local terms energy: -263.533713 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -813.377355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.377355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.377355 (E_RNA) where: Base-Base interactions energy: -554.267 where: short stacking energy: -226.079 Base-Backbone interact. energy: 0.204 local terms energy: -259.313898 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -750.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.980148 (E_RNA) where: Base-Base interactions energy: -494.275 where: short stacking energy: -218.484 Base-Backbone interact. energy: -1.596 local terms energy: -255.108777 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -63.652 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -634.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.044339 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -189.121 Base-Backbone interact. energy: -1.671 local terms energy: -234.148796 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -425.224370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.224370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.224370 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.952 local terms energy: -189.461670 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -21.364 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -333.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.124256 (E_RNA) where: Base-Base interactions energy: -165.116 where: short stacking energy: -99.248 Base-Backbone interact. energy: -2.104 local terms energy: -165.903766 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -270.875736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.875736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.875736 (E_RNA) where: Base-Base interactions energy: -119.938 where: short stacking energy: -83.068 Base-Backbone interact. energy: 0.527 local terms energy: -151.465069 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -997.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.087082 (E_RNA) where: Base-Base interactions energy: -686.054 where: short stacking energy: -289.391 Base-Backbone interact. energy: -0.793 local terms energy: -310.240772 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -934.055082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.055082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.055082 (E_RNA) where: Base-Base interactions energy: -622.590 where: short stacking energy: -303.757 Base-Backbone interact. energy: -1.455 local terms energy: -310.010407 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -97.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -919.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.515745 (E_RNA) where: Base-Base interactions energy: -626.097 where: short stacking energy: -285.789 Base-Backbone interact. energy: -1.168 local terms energy: -292.251385 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -85.496 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -866.654814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.654814 (E_RNA) where: Base-Base interactions energy: -603.087 where: short stacking energy: -251.757 Base-Backbone interact. energy: 5.869 local terms energy: -269.436746 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -69.015 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -790.112930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.112930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.112930 (E_RNA) where: Base-Base interactions energy: -533.035 where: short stacking energy: -214.170 Base-Backbone interact. energy: -1.286 local terms energy: -255.791777 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -716.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.100380 (E_RNA) where: Base-Base interactions energy: -486.636 where: short stacking energy: -216.403 Base-Backbone interact. energy: 0.819 local terms energy: -230.283322 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -665.468321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.468321 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -204.274 Base-Backbone interact. energy: -0.681 local terms energy: -224.273788 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -45.668 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -343.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166338 (E_RNA) where: Base-Base interactions energy: -170.474 where: short stacking energy: -95.757 Base-Backbone interact. energy: -2.170 local terms energy: -170.522002 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -401.060323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.060323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.060323 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.221 local terms energy: -176.523768 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -235.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.582731 (E_RNA) where: Base-Base interactions energy: -81.691 where: short stacking energy: -60.407 Base-Backbone interact. energy: 0.774 local terms energy: -154.665139 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: 8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -976.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.030011 (E_RNA) where: Base-Base interactions energy: -677.071 where: short stacking energy: -271.950 Base-Backbone interact. energy: 0.802 local terms energy: -299.761697 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -961.181250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.181250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.181250 (E_RNA) where: Base-Base interactions energy: -653.581 where: short stacking energy: -301.204 Base-Backbone interact. energy: -0.951 local terms energy: -306.649196 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -100.117 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -922.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.576864 (E_RNA) where: Base-Base interactions energy: -635.049 where: short stacking energy: -273.112 Base-Backbone interact. energy: -1.426 local terms energy: -286.102033 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -857.085009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.085009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.085009 (E_RNA) where: Base-Base interactions energy: -600.554 where: short stacking energy: -242.087 Base-Backbone interact. energy: 0.924 local terms energy: -257.455873 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -65.200 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -761.893262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.893262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.893262 (E_RNA) where: Base-Base interactions energy: -509.353 where: short stacking energy: -205.776 Base-Backbone interact. energy: -1.829 local terms energy: -250.711285 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -696.112081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.112081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.112081 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -205.025 Base-Backbone interact. energy: 0.150 local terms energy: -241.814755 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -625.065220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.065220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.065220 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -180.011 Base-Backbone interact. energy: 3.786 local terms energy: -233.638211 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -337.743207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.743207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.743207 (E_RNA) where: Base-Base interactions energy: -156.226 where: short stacking energy: -105.217 Base-Backbone interact. energy: 1.963 local terms energy: -183.479391 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -392.317317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317317 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -100.453 Base-Backbone interact. energy: -1.025 local terms energy: -183.024647 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -246.880424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.880424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.880424 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.377 local terms energy: -154.782272 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -4.292 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -980.123927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.123927 (E_RNA) where: Base-Base interactions energy: -673.929 where: short stacking energy: -281.307 Base-Backbone interact. energy: -3.111 local terms energy: -303.083657 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -946.226110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.226110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.226110 (E_RNA) where: Base-Base interactions energy: -631.730 where: short stacking energy: -286.604 Base-Backbone interact. energy: -1.693 local terms energy: -312.803792 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -95.230 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -927.899632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.899632 (E_RNA) where: Base-Base interactions energy: -635.258 where: short stacking energy: -277.986 Base-Backbone interact. energy: -1.452 local terms energy: -291.189682 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -794.909678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.909678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.909678 (E_RNA) where: Base-Base interactions energy: -531.574 where: short stacking energy: -237.250 Base-Backbone interact. energy: -0.019 local terms energy: -263.315879 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -832.564979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.564979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.564979 (E_RNA) where: Base-Base interactions energy: -573.453 where: short stacking energy: -241.048 Base-Backbone interact. energy: -1.471 local terms energy: -257.640889 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -706.001786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.001786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.001786 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -209.516 Base-Backbone interact. energy: -1.540 local terms energy: -249.753535 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -58.777 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -668.366833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.366833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.366833 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.728 local terms energy: -228.850248 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -402.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.514462 (E_RNA) where: Base-Base interactions energy: -215.230 where: short stacking energy: -113.293 Base-Backbone interact. energy: 2.707 local terms energy: -189.991359 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -12.804 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -324.786251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.786251 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -90.075 Base-Backbone interact. energy: -1.209 local terms energy: -178.562826 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -234.231701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.231701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.231701 (E_RNA) where: Base-Base interactions energy: -91.431 where: short stacking energy: -65.075 Base-Backbone interact. energy: -1.528 local terms energy: -141.272161 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -962.837121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.837121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.837121 (E_RNA) where: Base-Base interactions energy: -651.298 where: short stacking energy: -294.752 Base-Backbone interact. energy: -0.847 local terms energy: -310.691168 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -91.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -963.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.014334 (E_RNA) where: Base-Base interactions energy: -682.175 where: short stacking energy: -269.997 Base-Backbone interact. energy: 1.326 local terms energy: -282.165541 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -916.812410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.812410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.812410 (E_RNA) where: Base-Base interactions energy: -616.175 where: short stacking energy: -266.873 Base-Backbone interact. energy: -2.034 local terms energy: -298.603879 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -86.868 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -862.073291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.073291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.073291 (E_RNA) where: Base-Base interactions energy: -579.581 where: short stacking energy: -220.488 Base-Backbone interact. energy: 1.750 local terms energy: -284.242280 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -821.306841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.306841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.306841 (E_RNA) where: Base-Base interactions energy: -569.282 where: short stacking energy: -224.445 Base-Backbone interact. energy: -1.165 local terms energy: -250.860411 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -682.661529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.661529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.661529 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -194.161 Base-Backbone interact. energy: -0.360 local terms energy: -224.424993 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -647.688673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.688673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688673 (E_RNA) where: Base-Base interactions energy: -452.267 where: short stacking energy: -171.123 Base-Backbone interact. energy: 0.545 local terms energy: -195.967204 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -436.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.028709 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.737 local terms energy: -206.153207 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -374.913052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.913052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913052 (E_RNA) where: Base-Base interactions energy: -181.505 where: short stacking energy: -90.486 Base-Backbone interact. energy: -1.459 local terms energy: -191.948683 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -240.979792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.979792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.979792 (E_RNA) where: Base-Base interactions energy: -86.900 where: short stacking energy: -82.541 Base-Backbone interact. energy: 0.086 local terms energy: -154.166346 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: 7.158 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -955.404716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.404716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.404716 (E_RNA) where: Base-Base interactions energy: -631.319 where: short stacking energy: -280.532 Base-Backbone interact. energy: -0.794 local terms energy: -323.291900 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -90.460 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -987.390036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.390036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.390036 (E_RNA) where: Base-Base interactions energy: -689.685 where: short stacking energy: -286.674 Base-Backbone interact. energy: -1.033 local terms energy: -296.672249 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -907.593248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.593248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.593248 (E_RNA) where: Base-Base interactions energy: -602.404 where: short stacking energy: -267.762 Base-Backbone interact. energy: -0.441 local terms energy: -304.747752 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -887.635363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.635363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.635363 (E_RNA) where: Base-Base interactions energy: -625.482 where: short stacking energy: -251.884 Base-Backbone interact. energy: 9.311 local terms energy: -271.464564 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -73.155 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -811.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.203609 (E_RNA) where: Base-Base interactions energy: -549.764 where: short stacking energy: -236.654 Base-Backbone interact. energy: 0.524 local terms energy: -261.963454 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -701.900381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.900381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.900381 (E_RNA) where: Base-Base interactions energy: -463.070 where: short stacking energy: -198.001 Base-Backbone interact. energy: -0.114 local terms energy: -238.716262 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -652.715568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.715568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.715568 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -188.002 Base-Backbone interact. energy: 2.326 local terms energy: -221.271136 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.165 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -430.583250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.583250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.583250 (E_RNA) where: Base-Base interactions energy: -229.409 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.902 local terms energy: -200.271957 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -18.683 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -324.313007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.313007 (E_RNA) where: Base-Base interactions energy: -155.516 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.655 local terms energy: -168.141887 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -0.874 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -290.977590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.977590 (E_RNA) where: Base-Base interactions energy: -130.725 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.354 local terms energy: -159.898410 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -965.723174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.723174 (E_RNA) where: Base-Base interactions energy: -654.949 where: short stacking energy: -291.810 Base-Backbone interact. energy: -0.351 local terms energy: -310.423377 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -978.907468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.907468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.907468 (E_RNA) where: Base-Base interactions energy: -678.409 where: short stacking energy: -276.702 Base-Backbone interact. energy: -1.518 local terms energy: -298.980619 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -891.354178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.354178 (E_RNA) where: Base-Base interactions energy: -600.521 where: short stacking energy: -241.833 Base-Backbone interact. energy: -1.782 local terms energy: -289.051964 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -878.932576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.932576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.932576 (E_RNA) where: Base-Base interactions energy: -594.559 where: short stacking energy: -252.689 Base-Backbone interact. energy: -0.485 local terms energy: -283.889293 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -846.423203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.423203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.423203 (E_RNA) where: Base-Base interactions energy: -576.038 where: short stacking energy: -223.731 Base-Backbone interact. energy: 2.334 local terms energy: -272.719747 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -660.003846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.003846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.003846 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -167.385 Base-Backbone interact. energy: -1.231 local terms energy: -239.508630 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -38.608 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -648.451993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.451993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.451993 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.880 local terms energy: -229.296968 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -39.066 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -478.505920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505920 (E_RNA) where: Base-Base interactions energy: -297.897 where: short stacking energy: -128.778 Base-Backbone interact. energy: 8.294 local terms energy: -188.902692 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -25.182 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -331.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.538137 (E_RNA) where: Base-Base interactions energy: -174.170 where: short stacking energy: -106.909 Base-Backbone interact. energy: -1.329 local terms energy: -156.039568 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: 2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -280.096850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.096850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.096850 (E_RNA) where: Base-Base interactions energy: -112.277 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.590 local terms energy: -167.229634 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: 6.043 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -981.896266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.896266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.896266 (E_RNA) where: Base-Base interactions energy: -658.057 where: short stacking energy: -300.322 Base-Backbone interact. energy: 1.295 local terms energy: -325.133995 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -93.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -968.791697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.791697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.791697 (E_RNA) where: Base-Base interactions energy: -676.892 where: short stacking energy: -272.136 Base-Backbone interact. energy: 1.149 local terms energy: -293.049049 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -78.083 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -894.943711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.943711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.943711 (E_RNA) where: Base-Base interactions energy: -609.108 where: short stacking energy: -247.525 Base-Backbone interact. energy: -2.059 local terms energy: -283.776487 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -885.993185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.993185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.993185 (E_RNA) where: Base-Base interactions energy: -598.352 where: short stacking energy: -252.124 Base-Backbone interact. energy: 0.537 local terms energy: -288.178608 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -81.996 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -821.676043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.676043 (E_RNA) where: Base-Base interactions energy: -572.767 where: short stacking energy: -243.313 Base-Backbone interact. energy: -2.252 local terms energy: -246.657132 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -61.367 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -709.229432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.229432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.229432 (E_RNA) where: Base-Base interactions energy: -479.087 where: short stacking energy: -215.686 Base-Backbone interact. energy: 1.870 local terms energy: -232.012227 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -50.404 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -610.406148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.406148 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -163.256 Base-Backbone interact. energy: -1.042 local terms energy: -230.847254 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -37.995 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -492.585265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.585265 (E_RNA) where: Base-Base interactions energy: -295.701 where: short stacking energy: -136.135 Base-Backbone interact. energy: -1.696 local terms energy: -195.187423 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -340.903821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.903821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903821 (E_RNA) where: Base-Base interactions energy: -160.503 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.675 local terms energy: -179.725485 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -227.867443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.867443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867443 (E_RNA) where: Base-Base interactions energy: -75.867 where: short stacking energy: -51.523 Base-Backbone interact. energy: 1.436 local terms energy: -153.437125 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: 13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -970.980387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.980387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.980387 (E_RNA) where: Base-Base interactions energy: -648.649 where: short stacking energy: -307.114 Base-Backbone interact. energy: -0.695 local terms energy: -321.636301 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -955.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.703250 (E_RNA) where: Base-Base interactions energy: -654.752 where: short stacking energy: -269.339 Base-Backbone interact. energy: -1.155 local terms energy: -299.796203 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -899.704368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.704368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.704368 (E_RNA) where: Base-Base interactions energy: -607.416 where: short stacking energy: -267.870 Base-Backbone interact. energy: -0.272 local terms energy: -292.016392 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -884.472234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.472234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.472234 (E_RNA) where: Base-Base interactions energy: -606.386 where: short stacking energy: -241.838 Base-Backbone interact. energy: -1.583 local terms energy: -276.503500 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -798.017319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.017319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.017319 (E_RNA) where: Base-Base interactions energy: -553.598 where: short stacking energy: -227.912 Base-Backbone interact. energy: -1.269 local terms energy: -243.150781 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -57.632 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -699.559597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.559597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.559597 (E_RNA) where: Base-Base interactions energy: -474.564 where: short stacking energy: -183.430 Base-Backbone interact. energy: -0.705 local terms energy: -224.290177 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -587.649373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649373 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -172.421 Base-Backbone interact. energy: 1.301 local terms energy: -213.148499 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -505.067890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.067890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.067890 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -140.907 Base-Backbone interact. energy: -1.554 local terms energy: -208.122972 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -25.739 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -348.383768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383768 (E_RNA) where: Base-Base interactions energy: -146.628 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.837 local terms energy: -200.918405 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -288.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.695762 (E_RNA) where: Base-Base interactions energy: -129.045 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.146 local terms energy: -159.505153 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -963.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.482126 (E_RNA) where: Base-Base interactions energy: -644.886 where: short stacking energy: -305.066 Base-Backbone interact. energy: -0.356 local terms energy: -318.240153 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -89.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -962.477995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.477995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.477995 (E_RNA) where: Base-Base interactions energy: -671.110 where: short stacking energy: -267.395 Base-Backbone interact. energy: 0.838 local terms energy: -292.206498 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -907.171899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.171899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.171899 (E_RNA) where: Base-Base interactions energy: -617.578 where: short stacking energy: -259.967 Base-Backbone interact. energy: -1.779 local terms energy: -287.814241 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -873.502001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.502001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.502001 (E_RNA) where: Base-Base interactions energy: -603.902 where: short stacking energy: -244.240 Base-Backbone interact. energy: 0.927 local terms energy: -270.526620 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -68.133 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -797.462721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.462721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.462721 (E_RNA) where: Base-Base interactions energy: -539.551 where: short stacking energy: -237.380 Base-Backbone interact. energy: -1.819 local terms energy: -256.092869 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -60.846 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -670.337393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.337393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.337393 (E_RNA) where: Base-Base interactions energy: -449.093 where: short stacking energy: -196.708 Base-Backbone interact. energy: -0.136 local terms energy: -221.108735 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -612.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538273 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.775 local terms energy: -235.710982 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -37.621 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -431.887863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.887863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.887863 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.049 local terms energy: -194.243190 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -337.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.455902 (E_RNA) where: Base-Base interactions energy: -151.592 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.851 local terms energy: -185.012369 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -11.652 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -254.750640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.750640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.750640 (E_RNA) where: Base-Base interactions energy: -111.023 where: short stacking energy: -94.504 Base-Backbone interact. energy: 3.323 local terms energy: -147.051162 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -985.281163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.281163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.281163 (E_RNA) where: Base-Base interactions energy: -678.441 where: short stacking energy: -272.781 Base-Backbone interact. energy: -2.747 local terms energy: -304.093069 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -962.890550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.890550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.890550 (E_RNA) where: Base-Base interactions energy: -643.597 where: short stacking energy: -286.289 Base-Backbone interact. energy: -0.233 local terms energy: -319.060173 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -91.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -909.195762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.195762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.195762 (E_RNA) where: Base-Base interactions energy: -619.754 where: short stacking energy: -268.819 Base-Backbone interact. energy: -0.215 local terms energy: -289.226625 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -76.342 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -882.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.052725 (E_RNA) where: Base-Base interactions energy: -591.659 where: short stacking energy: -249.886 Base-Backbone interact. energy: -0.871 local terms energy: -289.522097 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -793.233556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.233556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.233556 (E_RNA) where: Base-Base interactions energy: -533.208 where: short stacking energy: -228.505 Base-Backbone interact. energy: -0.832 local terms energy: -259.193897 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -699.121634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.121634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.121634 (E_RNA) where: Base-Base interactions energy: -469.599 where: short stacking energy: -194.872 Base-Backbone interact. energy: -1.803 local terms energy: -227.719904 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -620.707717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.707717 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.225 local terms energy: -228.658785 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -460.927341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927341 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -140.957 Base-Backbone interact. energy: 0.585 local terms energy: -195.745537 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -278.522274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.522274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522274 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.320 local terms energy: -172.202494 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: 1.249 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.944671 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -85.182 Base-Backbone interact. energy: -1.641 local terms energy: -168.516335 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -993.356926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.356926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.356926 (E_RNA) where: Base-Base interactions energy: -689.128 where: short stacking energy: -279.803 Base-Backbone interact. energy: -1.248 local terms energy: -302.980813 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -947.307825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.307825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.307825 (E_RNA) where: Base-Base interactions energy: -641.710 where: short stacking energy: -290.256 Base-Backbone interact. energy: -2.721 local terms energy: -302.876367 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -89.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -926.551106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.551106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.551106 (E_RNA) where: Base-Base interactions energy: -644.616 where: short stacking energy: -271.955 Base-Backbone interact. energy: -1.506 local terms energy: -280.428800 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -75.568 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -808.660694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.660694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.660694 (E_RNA) where: Base-Base interactions energy: -524.398 where: short stacking energy: -223.521 Base-Backbone interact. energy: -1.628 local terms energy: -282.634502 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -859.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.915465 (E_RNA) where: Base-Base interactions energy: -567.291 where: short stacking energy: -243.313 Base-Backbone interact. energy: 1.017 local terms energy: -293.641519 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -63.012 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -704.916246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.916246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.916246 (E_RNA) where: Base-Base interactions energy: -473.246 where: short stacking energy: -205.177 Base-Backbone interact. energy: -1.121 local terms energy: -230.548891 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -553.777753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777753 (E_RNA) where: Base-Base interactions energy: -338.960 where: short stacking energy: -142.244 Base-Backbone interact. energy: -1.293 local terms energy: -213.524328 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -34.977 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -445.793270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.793270 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -127.912 Base-Backbone interact. energy: 0.271 local terms energy: -189.381077 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -290.531657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.531657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.531657 (E_RNA) where: Base-Base interactions energy: -116.479 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.154 local terms energy: -173.898642 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -5.431 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -293.915447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.915447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.915447 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -81.975 Base-Backbone interact. energy: 6.838 local terms energy: -156.992914 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.852 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -998.727449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.727449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.727449 (E_RNA) where: Base-Base interactions energy: -702.583 where: short stacking energy: -272.467 Base-Backbone interact. energy: -1.073 local terms energy: -295.071549 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -78.770 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -936.213955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.213955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.213955 (E_RNA) where: Base-Base interactions energy: -625.455 where: short stacking energy: -288.276 Base-Backbone interact. energy: 1.273 local terms energy: -312.032574 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -97.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -915.854532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.854532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.854532 (E_RNA) where: Base-Base interactions energy: -639.400 where: short stacking energy: -256.742 Base-Backbone interact. energy: 2.272 local terms energy: -278.726455 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -75.627 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -846.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.254665 (E_RNA) where: Base-Base interactions energy: -560.882 where: short stacking energy: -245.723 Base-Backbone interact. energy: -0.467 local terms energy: -284.905315 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -76.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -847.880153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.880153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.880153 (E_RNA) where: Base-Base interactions energy: -579.448 where: short stacking energy: -243.224 Base-Backbone interact. energy: 0.873 local terms energy: -269.305267 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -698.245800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.245800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.245800 (E_RNA) where: Base-Base interactions energy: -455.536 where: short stacking energy: -213.150 Base-Backbone interact. energy: 0.577 local terms energy: -243.286938 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -51.438 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -526.282287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.282287 (E_RNA) where: Base-Base interactions energy: -307.695 where: short stacking energy: -147.814 Base-Backbone interact. energy: 0.128 local terms energy: -218.715300 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -477.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.061211 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.332 local terms energy: -187.048115 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -25.722 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -312.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.435049 (E_RNA) where: Base-Base interactions energy: -149.589 where: short stacking energy: -80.111 Base-Backbone interact. energy: -0.957 local terms energy: -161.889189 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -234.064966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.064966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.064966 (E_RNA) where: Base-Base interactions energy: -93.624 where: short stacking energy: -82.236 Base-Backbone interact. energy: 0.005 local terms energy: -140.446563 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -995.681915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.681915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.681915 (E_RNA) where: Base-Base interactions energy: -688.508 where: short stacking energy: -284.704 Base-Backbone interact. energy: -0.016 local terms energy: -307.157868 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -948.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.795439 (E_RNA) where: Base-Base interactions energy: -651.216 where: short stacking energy: -257.978 Base-Backbone interact. energy: -2.571 local terms energy: -295.008635 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -75.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -924.605251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.605251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.605251 (E_RNA) where: Base-Base interactions energy: -617.008 where: short stacking energy: -283.554 Base-Backbone interact. energy: -0.463 local terms energy: -307.134148 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -89.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -864.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.577127 (E_RNA) where: Base-Base interactions energy: -588.277 where: short stacking energy: -260.423 Base-Backbone interact. energy: 1.207 local terms energy: -277.507788 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -80.730 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -810.993684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.993684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.993684 (E_RNA) where: Base-Base interactions energy: -539.029 where: short stacking energy: -225.186 Base-Backbone interact. energy: -1.588 local terms energy: -270.376587 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -705.144934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.144934 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -207.760 Base-Backbone interact. energy: 0.949 local terms energy: -231.272206 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -54.169 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -506.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.286421 (E_RNA) where: Base-Base interactions energy: -322.061 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.051 local terms energy: -184.174632 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -24.381 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -471.724984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.724984 (E_RNA) where: Base-Base interactions energy: -273.438 where: short stacking energy: -128.423 Base-Backbone interact. energy: -1.818 local terms energy: -196.469625 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -356.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.659076 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.335 local terms energy: -186.449387 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -20.233 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -238.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.799782 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -65.171 Base-Backbone interact. energy: -0.530 local terms energy: -172.234048 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -989.499494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.499494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.499494 (E_RNA) where: Base-Base interactions energy: -700.519 where: short stacking energy: -283.280 Base-Backbone interact. energy: -0.282 local terms energy: -288.698429 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -86.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -939.999549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.999549 (E_RNA) where: Base-Base interactions energy: -648.102 where: short stacking energy: -256.673 Base-Backbone interact. energy: 7.066 local terms energy: -298.963978 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -892.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.770828 (E_RNA) where: Base-Base interactions energy: -600.090 where: short stacking energy: -268.478 Base-Backbone interact. energy: -1.019 local terms energy: -291.661429 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -849.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.888913 (E_RNA) where: Base-Base interactions energy: -554.224 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.493 local terms energy: -295.172210 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -790.429974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.429974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.429974 (E_RNA) where: Base-Base interactions energy: -528.731 where: short stacking energy: -213.063 Base-Backbone interact. energy: -0.523 local terms energy: -261.176571 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -50.752 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -706.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.491850 (E_RNA) where: Base-Base interactions energy: -447.303 where: short stacking energy: -189.167 Base-Backbone interact. energy: -0.365 local terms energy: -258.823477 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -470.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085903 (E_RNA) where: Base-Base interactions energy: -277.815 where: short stacking energy: -122.213 Base-Backbone interact. energy: 0.223 local terms energy: -192.494334 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -4.204 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -491.355106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355106 (E_RNA) where: Base-Base interactions energy: -301.481 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.839 local terms energy: -189.035676 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -348.383307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383307 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -100.369 Base-Backbone interact. energy: -1.293 local terms energy: -170.052027 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -243.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723917 (E_RNA) where: Base-Base interactions energy: -86.776 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.998 local terms energy: -155.949560 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -989.701667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.701667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.701667 (E_RNA) where: Base-Base interactions energy: -693.069 where: short stacking energy: -278.225 Base-Backbone interact. energy: -1.259 local terms energy: -295.373673 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -79.743 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -919.661520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.661520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.661520 (E_RNA) where: Base-Base interactions energy: -655.935 where: short stacking energy: -248.557 Base-Backbone interact. energy: 5.210 local terms energy: -268.936415 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -927.519167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.519167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.519167 (E_RNA) where: Base-Base interactions energy: -615.826 where: short stacking energy: -291.979 Base-Backbone interact. energy: -0.549 local terms energy: -311.143806 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -87.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -854.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.638565 (E_RNA) where: Base-Base interactions energy: -578.343 where: short stacking energy: -250.053 Base-Backbone interact. energy: -0.354 local terms energy: -275.941225 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -69.762 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -831.813215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.813215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.813215 (E_RNA) where: Base-Base interactions energy: -564.175 where: short stacking energy: -252.945 Base-Backbone interact. energy: -0.793 local terms energy: -266.844375 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -76.934 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: 321 Temperature: 1.150000 Total energy: -655.800494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.800494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.800494 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -165.250 Base-Backbone interact. energy: 0.327 local terms energy: -231.189643 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -473.128274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128274 (E_RNA) where: Base-Base interactions energy: -260.777 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.411 local terms energy: -211.939788 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -12.487 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -497.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367439 (E_RNA) where: Base-Base interactions energy: -304.118 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.625 local terms energy: -192.624547 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -13.793 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -338.057104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.057104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.057104 (E_RNA) where: Base-Base interactions energy: -165.990 where: short stacking energy: -102.144 Base-Backbone interact. energy: 0.800 local terms energy: -172.867602 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -263.255276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.255276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.255276 (E_RNA) where: Base-Base interactions energy: -96.060 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.565 local terms energy: -166.629564 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1008.981859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.981859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.981859 (E_RNA) where: Base-Base interactions energy: -704.904 where: short stacking energy: -276.813 Base-Backbone interact. energy: 1.653 local terms energy: -305.730541 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -81.068 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -940.417959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.417959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.417959 (E_RNA) where: Base-Base interactions energy: -655.512 where: short stacking energy: -263.546 Base-Backbone interact. energy: 4.189 local terms energy: -289.095157 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -66.611 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -907.627442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.627442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.627442 (E_RNA) where: Base-Base interactions energy: -616.541 where: short stacking energy: -281.869 Base-Backbone interact. energy: -0.837 local terms energy: -290.250097 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -87.661 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -878.151261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.151261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.151261 (E_RNA) where: Base-Base interactions energy: -600.895 where: short stacking energy: -242.340 Base-Backbone interact. energy: -1.791 local terms energy: -275.464881 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -62.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -831.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.155893 (E_RNA) where: Base-Base interactions energy: -569.562 where: short stacking energy: -237.359 Base-Backbone interact. energy: -0.731 local terms energy: -260.862594 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -72.263 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -669.774606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.774606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.774606 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -191.745 Base-Backbone interact. energy: -1.051 local terms energy: -227.888399 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -481.274127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274127 (E_RNA) where: Base-Base interactions energy: -253.161 where: short stacking energy: -118.272 Base-Backbone interact. energy: 0.213 local terms energy: -228.325943 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -459.444494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444494 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.438 local terms energy: -190.669547 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -30.395 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -302.948403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.948403 (E_RNA) where: Base-Base interactions energy: -140.812 where: short stacking energy: -85.796 Base-Backbone interact. energy: 0.111 local terms energy: -162.247741 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: 4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -252.957914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.957914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.957914 (E_RNA) where: Base-Base interactions energy: -108.365 where: short stacking energy: -85.592 Base-Backbone interact. energy: 2.888 local terms energy: -147.481145 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: 5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -989.842069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.842069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.842069 (E_RNA) where: Base-Base interactions energy: -680.367 where: short stacking energy: -276.839 Base-Backbone interact. energy: -1.456 local terms energy: -308.018610 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -82.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -953.348846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.348846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.348846 (E_RNA) where: Base-Base interactions energy: -636.190 where: short stacking energy: -295.418 Base-Backbone interact. energy: -1.171 local terms energy: -315.987910 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -85.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -890.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.419032 (E_RNA) where: Base-Base interactions energy: -641.841 where: short stacking energy: -240.596 Base-Backbone interact. energy: 9.139 local terms energy: -257.716557 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -62.191 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -878.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.428243 (E_RNA) where: Base-Base interactions energy: -600.487 where: short stacking energy: -240.877 Base-Backbone interact. energy: -1.424 local terms energy: -276.517150 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -67.428 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -857.302624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.302624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302624 (E_RNA) where: Base-Base interactions energy: -589.405 where: short stacking energy: -261.097 Base-Backbone interact. energy: -0.256 local terms energy: -267.641841 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -83.978 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -689.104628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104628 (E_RNA) where: Base-Base interactions energy: -473.667 where: short stacking energy: -172.687 Base-Backbone interact. energy: 1.481 local terms energy: -216.918402 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -510.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.014876 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -140.714 Base-Backbone interact. energy: 1.525 local terms energy: -209.463243 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -460.993500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.993500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993500 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.947 local terms energy: -209.637532 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -32.429 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -318.545599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.545599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.545599 (E_RNA) where: Base-Base interactions energy: -157.750 where: short stacking energy: -93.399 Base-Backbone interact. energy: -2.025 local terms energy: -158.769789 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -35.024 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -255.288862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.288862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.288862 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -66.160 Base-Backbone interact. energy: 1.304 local terms energy: -187.268937 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -34.500 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -994.587285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.587285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.587285 (E_RNA) where: Base-Base interactions energy: -675.275 where: short stacking energy: -279.248 Base-Backbone interact. energy: -1.619 local terms energy: -317.693315 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -954.492045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.492045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.492045 (E_RNA) where: Base-Base interactions energy: -635.974 where: short stacking energy: -274.921 Base-Backbone interact. energy: 2.495 local terms energy: -321.013003 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -925.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.418616 (E_RNA) where: Base-Base interactions energy: -633.255 where: short stacking energy: -262.279 Base-Backbone interact. energy: 6.574 local terms energy: -298.737283 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -78.698 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -860.139805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.139805 (E_RNA) where: Base-Base interactions energy: -585.267 where: short stacking energy: -244.565 Base-Backbone interact. energy: -1.349 local terms energy: -273.523372 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -71.231 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -866.588945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.588945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.588945 (E_RNA) where: Base-Base interactions energy: -598.022 where: short stacking energy: -264.602 Base-Backbone interact. energy: -0.239 local terms energy: -268.328118 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -717.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868409 (E_RNA) where: Base-Base interactions energy: -481.679 where: short stacking energy: -205.125 Base-Backbone interact. energy: -0.865 local terms energy: -235.324617 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -51.983 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -532.476419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476419 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -156.596 Base-Backbone interact. energy: 1.771 local terms energy: -216.584708 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -28.846 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -477.589857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589857 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -141.352 Base-Backbone interact. energy: -1.938 local terms energy: -194.331979 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -340.664337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664337 (E_RNA) where: Base-Base interactions energy: -156.236 where: short stacking energy: -82.972 Base-Backbone interact. energy: -1.337 local terms energy: -183.091781 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -247.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.390314 (E_RNA) where: Base-Base interactions energy: -88.268 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.796 local terms energy: -158.326442 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -992.445346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.445346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.445346 (E_RNA) where: Base-Base interactions energy: -684.969 where: short stacking energy: -296.397 Base-Backbone interact. energy: -1.156 local terms energy: -306.319972 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -948.972506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.972506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.972506 (E_RNA) where: Base-Base interactions energy: -648.419 where: short stacking energy: -273.819 Base-Backbone interact. energy: 4.327 local terms energy: -304.880698 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -83.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -920.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.882660 (E_RNA) where: Base-Base interactions energy: -636.231 where: short stacking energy: -283.613 Base-Backbone interact. energy: 3.130 local terms energy: -287.782213 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -87.899 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -865.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.039355 (E_RNA) where: Base-Base interactions energy: -582.603 where: short stacking energy: -244.152 Base-Backbone interact. energy: -1.415 local terms energy: -281.021176 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -841.095542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.095542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.095542 (E_RNA) where: Base-Base interactions energy: -575.872 where: short stacking energy: -240.805 Base-Backbone interact. energy: 0.146 local terms energy: -265.369547 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -72.603 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: 325 Temperature: 1.150000 Total energy: -695.024944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.024944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.024944 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -182.333 Base-Backbone interact. energy: 3.388 local terms energy: -254.245026 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -57.060 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -510.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508165 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -143.382 Base-Backbone interact. energy: -1.337 local terms energy: -204.383811 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -482.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.131304 (E_RNA) where: Base-Base interactions energy: -283.293 where: short stacking energy: -139.970 Base-Backbone interact. energy: -1.323 local terms energy: -197.515849 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -353.467258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.467258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.467258 (E_RNA) where: Base-Base interactions energy: -189.618 where: short stacking energy: -97.160 Base-Backbone interact. energy: 6.171 local terms energy: -170.020616 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -235.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.609809 (E_RNA) where: Base-Base interactions energy: -64.302 where: short stacking energy: -58.125 Base-Backbone interact. energy: -1.329 local terms energy: -169.978788 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -988.217061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.217061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.217061 (E_RNA) where: Base-Base interactions energy: -682.832 where: short stacking energy: -283.864 Base-Backbone interact. energy: 1.580 local terms energy: -306.965498 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -955.534387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.534387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.534387 (E_RNA) where: Base-Base interactions energy: -649.670 where: short stacking energy: -271.035 Base-Backbone interact. energy: 2.371 local terms energy: -308.235313 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -80.705 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -928.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.187654 (E_RNA) where: Base-Base interactions energy: -616.421 where: short stacking energy: -290.998 Base-Backbone interact. energy: -0.659 local terms energy: -311.106788 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -90.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -882.206750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.206750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.206750 (E_RNA) where: Base-Base interactions energy: -597.305 where: short stacking energy: -259.251 Base-Backbone interact. energy: -0.294 local terms energy: -284.607789 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -859.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.146330 (E_RNA) where: Base-Base interactions energy: -585.404 where: short stacking energy: -253.787 Base-Backbone interact. energy: -0.615 local terms energy: -273.127475 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -716.312028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.312028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.312028 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.174 local terms energy: -226.287547 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -492.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.030438 (E_RNA) where: Base-Base interactions energy: -296.250 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.832 local terms energy: -194.948622 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -518.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880991 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.051 local terms energy: -196.981126 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -345.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.758360 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -100.046 Base-Backbone interact. energy: -1.445 local terms energy: -148.396196 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -245.270800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270800 (E_RNA) where: Base-Base interactions energy: -110.454 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.989 local terms energy: -133.828356 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -994.702048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.702048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.702048 (E_RNA) where: Base-Base interactions energy: -690.487 where: short stacking energy: -299.004 Base-Backbone interact. energy: 0.161 local terms energy: -304.375853 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -79.180 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -943.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.440125 (E_RNA) where: Base-Base interactions energy: -659.852 where: short stacking energy: -252.828 Base-Backbone interact. energy: 1.452 local terms energy: -285.040934 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -72.046 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -918.605164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.605164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.605164 (E_RNA) where: Base-Base interactions energy: -622.048 where: short stacking energy: -270.990 Base-Backbone interact. energy: 1.189 local terms energy: -297.745363 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -895.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.607155 (E_RNA) where: Base-Base interactions energy: -623.673 where: short stacking energy: -257.837 Base-Backbone interact. energy: -0.318 local terms energy: -271.616396 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -71.927 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -888.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.146118 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -267.150 Base-Backbone interact. energy: -1.316 local terms energy: -295.607926 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -85.124 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -711.800118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.800118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.800118 (E_RNA) where: Base-Base interactions energy: -464.937 where: short stacking energy: -208.861 Base-Backbone interact. energy: -1.259 local terms energy: -245.604228 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -506.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615156 (E_RNA) where: Base-Base interactions energy: -285.969 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.644 local terms energy: -220.001677 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -493.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075649 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -132.034 Base-Backbone interact. energy: 1.314 local terms energy: -203.114089 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -28.142 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -308.872358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.872358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.872358 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -89.809 Base-Backbone interact. energy: 0.835 local terms energy: -164.307648 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -231.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.995692 (E_RNA) where: Base-Base interactions energy: -74.124 where: short stacking energy: -72.180 Base-Backbone interact. energy: 1.045 local terms energy: -158.916932 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -998.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.222861 (E_RNA) where: Base-Base interactions energy: -674.446 where: short stacking energy: -284.346 Base-Backbone interact. energy: -1.817 local terms energy: -321.959473 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -79.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -959.469719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.469719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.469719 (E_RNA) where: Base-Base interactions energy: -673.897 where: short stacking energy: -268.208 Base-Backbone interact. energy: -0.554 local terms energy: -285.019058 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -924.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.928668 (E_RNA) where: Base-Base interactions energy: -619.989 where: short stacking energy: -296.885 Base-Backbone interact. energy: -0.306 local terms energy: -304.633877 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -89.749 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -871.938285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.938285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.938285 (E_RNA) where: Base-Base interactions energy: -614.627 where: short stacking energy: -233.297 Base-Backbone interact. energy: 0.154 local terms energy: -257.465045 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -73.189 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -882.520725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.520725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.520725 (E_RNA) where: Base-Base interactions energy: -598.404 where: short stacking energy: -274.805 Base-Backbone interact. energy: -0.503 local terms energy: -283.613157 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -753.591764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.591764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.591764 (E_RNA) where: Base-Base interactions energy: -500.676 where: short stacking energy: -215.065 Base-Backbone interact. energy: 2.147 local terms energy: -255.063459 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -511.770852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.770852 (E_RNA) where: Base-Base interactions energy: -298.918 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.654 local terms energy: -212.199488 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -511.882295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882295 (E_RNA) where: Base-Base interactions energy: -311.644 where: short stacking energy: -130.698 Base-Backbone interact. energy: 0.237 local terms energy: -200.475257 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -23.812 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -253.457397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.457397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.457397 (E_RNA) where: Base-Base interactions energy: -80.156 where: short stacking energy: -61.496 Base-Backbone interact. energy: -1.781 local terms energy: -171.520234 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -28.423 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -240.470736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.470736 (E_RNA) where: Base-Base interactions energy: -105.810 where: short stacking energy: -72.268 Base-Backbone interact. energy: 2.065 local terms energy: -136.725923 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: 6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -998.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.839831 (E_RNA) where: Base-Base interactions energy: -701.595 where: short stacking energy: -288.567 Base-Backbone interact. energy: -3.065 local terms energy: -294.179427 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -83.232 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -927.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.212846 (E_RNA) where: Base-Base interactions energy: -606.459 where: short stacking energy: -282.958 Base-Backbone interact. energy: -2.187 local terms energy: -318.566685 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -93.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -912.125895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.125895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.125895 (E_RNA) where: Base-Base interactions energy: -648.804 where: short stacking energy: -258.009 Base-Backbone interact. energy: -0.113 local terms energy: -263.208285 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -880.446970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.446970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.446970 (E_RNA) where: Base-Base interactions energy: -588.636 where: short stacking energy: -250.571 Base-Backbone interact. energy: -1.402 local terms energy: -290.409351 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -80.988 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -828.406115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.406115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.406115 (E_RNA) where: Base-Base interactions energy: -573.550 where: short stacking energy: -237.588 Base-Backbone interact. energy: -0.995 local terms energy: -253.860431 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -720.002303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.002303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.002303 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -199.343 Base-Backbone interact. energy: -0.884 local terms energy: -230.369253 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -481.700597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.700597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700597 (E_RNA) where: Base-Base interactions energy: -280.838 where: short stacking energy: -121.050 Base-Backbone interact. energy: 0.235 local terms energy: -201.098028 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -524.883527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.883527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883527 (E_RNA) where: Base-Base interactions energy: -330.573 where: short stacking energy: -151.989 Base-Backbone interact. energy: -1.116 local terms energy: -193.194299 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -293.960220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.960220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.960220 (E_RNA) where: Base-Base interactions energy: -119.717 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.771 local terms energy: -173.472649 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -240.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959196 (E_RNA) where: Base-Base interactions energy: -86.475 where: short stacking energy: -71.167 Base-Backbone interact. energy: 0.586 local terms energy: -155.070375 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -990.035227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.035227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.035227 (E_RNA) where: Base-Base interactions energy: -686.322 where: short stacking energy: -277.397 Base-Backbone interact. energy: -1.308 local terms energy: -302.405167 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -73.186 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -947.772770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.772770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.772770 (E_RNA) where: Base-Base interactions energy: -644.053 where: short stacking energy: -290.326 Base-Backbone interact. energy: 0.183 local terms energy: -303.902869 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -909.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.711971 (E_RNA) where: Base-Base interactions energy: -608.399 where: short stacking energy: -267.239 Base-Backbone interact. energy: -0.669 local terms energy: -300.644302 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -86.134 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -896.195540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.195540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.195540 (E_RNA) where: Base-Base interactions energy: -623.286 where: short stacking energy: -247.466 Base-Backbone interact. energy: 5.892 local terms energy: -278.801924 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -833.977983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.977983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.977983 (E_RNA) where: Base-Base interactions energy: -570.867 where: short stacking energy: -240.481 Base-Backbone interact. energy: 1.415 local terms energy: -264.526499 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -705.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.110673 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -209.463 Base-Backbone interact. energy: 0.757 local terms energy: -240.008651 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -52.838 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -486.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153329 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.284 local terms energy: -214.503946 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -477.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.459784 (E_RNA) where: Base-Base interactions energy: -289.797 where: short stacking energy: -140.424 Base-Backbone interact. energy: 0.957 local terms energy: -188.619951 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -329.111602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.111602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.111602 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -96.282 Base-Backbone interact. energy: -1.423 local terms energy: -180.579417 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -242.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.178216 (E_RNA) where: Base-Base interactions energy: -99.161 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.239 local terms energy: -142.778581 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: 6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -984.865430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.865430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.865430 (E_RNA) where: Base-Base interactions energy: -687.418 where: short stacking energy: -286.272 Base-Backbone interact. energy: -1.386 local terms energy: -296.061367 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -926.246511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.246511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.246511 (E_RNA) where: Base-Base interactions energy: -614.574 where: short stacking energy: -273.362 Base-Backbone interact. energy: -1.683 local terms energy: -309.989192 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -86.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -918.650609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.650609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.650609 (E_RNA) where: Base-Base interactions energy: -601.837 where: short stacking energy: -273.121 Base-Backbone interact. energy: -0.276 local terms energy: -316.537253 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -90.344 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -886.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.426969 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -254.963 Base-Backbone interact. energy: -0.442 local terms energy: -282.227083 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -855.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.584886 (E_RNA) where: Base-Base interactions energy: -598.466 where: short stacking energy: -253.058 Base-Backbone interact. energy: -1.349 local terms energy: -255.770257 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -746.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.759571 (E_RNA) where: Base-Base interactions energy: -514.088 where: short stacking energy: -222.005 Base-Backbone interact. energy: 1.360 local terms energy: -234.031751 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -499.811638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811638 (E_RNA) where: Base-Base interactions energy: -292.775 where: short stacking energy: -139.060 Base-Backbone interact. energy: 6.104 local terms energy: -213.140944 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -477.754018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.754018 (E_RNA) where: Base-Base interactions energy: -290.702 where: short stacking energy: -126.403 Base-Backbone interact. energy: 3.295 local terms energy: -190.347187 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -323.552217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.552217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.552217 (E_RNA) where: Base-Base interactions energy: -148.655 where: short stacking energy: -102.521 Base-Backbone interact. energy: 1.416 local terms energy: -176.313070 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -230.320656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320656 (E_RNA) where: Base-Base interactions energy: -72.140 where: short stacking energy: -70.781 Base-Backbone interact. energy: -1.423 local terms energy: -156.758114 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: 12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -987.423721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.423721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.423721 (E_RNA) where: Base-Base interactions energy: -681.099 where: short stacking energy: -293.515 Base-Backbone interact. energy: -1.635 local terms energy: -304.689807 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -904.145480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.145480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.145480 (E_RNA) where: Base-Base interactions energy: -603.377 where: short stacking energy: -258.064 Base-Backbone interact. energy: -2.356 local terms energy: -298.411986 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -79.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -903.979002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.979002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.979002 (E_RNA) where: Base-Base interactions energy: -615.594 where: short stacking energy: -253.594 Base-Backbone interact. energy: 0.146 local terms energy: -288.531350 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -69.715 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: 332 Temperature: 1.050000 Total energy: -890.945487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.945487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.945487 (E_RNA) where: Base-Base interactions energy: -594.626 where: short stacking energy: -270.621 Base-Backbone interact. energy: -0.479 local terms energy: -295.841155 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -83.379 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -839.915776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.915776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.915776 (E_RNA) where: Base-Base interactions energy: -568.074 where: short stacking energy: -237.494 Base-Backbone interact. energy: -2.445 local terms energy: -269.396360 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -730.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.981629 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -205.234 Base-Backbone interact. energy: 0.138 local terms energy: -254.246237 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -514.696331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696331 (E_RNA) where: Base-Base interactions energy: -310.056 where: short stacking energy: -151.540 Base-Backbone interact. energy: -1.246 local terms energy: -203.394613 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -468.675253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.675253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675253 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.265 local terms energy: -184.189522 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -250.663850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.663850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.663850 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -60.545 Base-Backbone interact. energy: -2.443 local terms energy: -167.167527 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -20.224 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -231.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.167287 (E_RNA) where: Base-Base interactions energy: -80.745 where: short stacking energy: -66.244 Base-Backbone interact. energy: 3.386 local terms energy: -153.808505 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -4.739 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1010.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.567965 (E_RNA) where: Base-Base interactions energy: -708.837 where: short stacking energy: -289.630 Base-Backbone interact. energy: -2.464 local terms energy: -299.266291 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -937.641576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.641576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.641576 (E_RNA) where: Base-Base interactions energy: -641.674 where: short stacking energy: -264.891 Base-Backbone interact. energy: -0.339 local terms energy: -295.628393 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -76.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -890.214919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.214919 (E_RNA) where: Base-Base interactions energy: -600.181 where: short stacking energy: -263.048 Base-Backbone interact. energy: -1.737 local terms energy: -288.296695 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -894.976134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.976134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.976134 (E_RNA) where: Base-Base interactions energy: -596.268 where: short stacking energy: -266.848 Base-Backbone interact. energy: -2.866 local terms energy: -295.842140 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -85.494 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: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -848.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.668543 (E_RNA) where: Base-Base interactions energy: -577.299 where: short stacking energy: -244.700 Base-Backbone interact. energy: -1.403 local terms energy: -269.966939 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -65.058 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -722.905607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.905607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.905607 (E_RNA) where: Base-Base interactions energy: -471.041 where: short stacking energy: -199.129 Base-Backbone interact. energy: -1.943 local terms energy: -249.921708 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -546.368951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368951 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.145 local terms energy: -213.501619 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -42.952 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -494.897002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.897002 (E_RNA) where: Base-Base interactions energy: -296.489 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.148 local terms energy: -198.259915 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -28.094 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -276.596396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.596396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.596396 (E_RNA) where: Base-Base interactions energy: -122.497 where: short stacking energy: -77.547 Base-Backbone interact. energy: 2.974 local terms energy: -157.073948 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -243.152991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152991 (E_RNA) where: Base-Base interactions energy: -97.346 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.464 local terms energy: -145.343137 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 3.472 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1021.055614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.055614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.055614 (E_RNA) where: Base-Base interactions energy: -700.195 where: short stacking energy: -286.065 Base-Backbone interact. energy: 0.744 local terms energy: -321.604727 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -948.518685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.518685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.518685 (E_RNA) where: Base-Base interactions energy: -655.821 where: short stacking energy: -271.505 Base-Backbone interact. energy: 0.654 local terms energy: -293.351540 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -877.104783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.104783 (E_RNA) where: Base-Base interactions energy: -579.099 where: short stacking energy: -255.692 Base-Backbone interact. energy: -1.379 local terms energy: -296.626640 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -82.234 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -860.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.096693 (E_RNA) where: Base-Base interactions energy: -583.929 where: short stacking energy: -263.795 Base-Backbone interact. energy: 0.241 local terms energy: -276.408415 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -80.084 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -867.212797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.212797 (E_RNA) where: Base-Base interactions energy: -610.389 where: short stacking energy: -247.602 Base-Backbone interact. energy: -0.909 local terms energy: -255.914782 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -75.836 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -696.160665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.160665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.160665 (E_RNA) where: Base-Base interactions energy: -453.650 where: short stacking energy: -195.063 Base-Backbone interact. energy: 0.005 local terms energy: -242.515180 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -471.056503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.056503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.056503 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.876 local terms energy: -201.664960 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -509.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186079 (E_RNA) where: Base-Base interactions energy: -304.119 where: short stacking energy: -148.736 Base-Backbone interact. energy: 2.702 local terms energy: -207.768487 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -32.705 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -275.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773033 (E_RNA) where: Base-Base interactions energy: -110.481 where: short stacking energy: -80.990 Base-Backbone interact. energy: -1.026 local terms energy: -164.266625 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: 6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -304.627631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.627631 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -78.662 Base-Backbone interact. energy: -0.725 local terms energy: -154.375294 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: 11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1009.809255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.809255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.809255 (E_RNA) where: Base-Base interactions energy: -704.294 where: short stacking energy: -286.385 Base-Backbone interact. energy: -0.974 local terms energy: -304.541174 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -925.220731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.220731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.220731 (E_RNA) where: Base-Base interactions energy: -636.002 where: short stacking energy: -256.180 Base-Backbone interact. energy: 9.704 local terms energy: -298.922877 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -78.981 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -880.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.783191 (E_RNA) where: Base-Base interactions energy: -588.111 where: short stacking energy: -262.141 Base-Backbone interact. energy: -1.079 local terms energy: -291.593115 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -880.678232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.678232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.678232 (E_RNA) where: Base-Base interactions energy: -608.274 where: short stacking energy: -251.064 Base-Backbone interact. energy: -1.414 local terms energy: -270.989814 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -81.641 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: 335 Temperature: 1.100000 Total energy: -857.055842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.055842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.055842 (E_RNA) where: Base-Base interactions energy: -592.957 where: short stacking energy: -267.847 Base-Backbone interact. energy: -1.119 local terms energy: -262.979128 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -748.114572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.114572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.114572 (E_RNA) where: Base-Base interactions energy: -493.792 where: short stacking energy: -209.986 Base-Backbone interact. energy: -0.759 local terms energy: -253.563286 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -55.333 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -493.498428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.498428 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.728 local terms energy: -191.529728 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -537.978981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978981 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.866 local terms energy: -193.262938 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -22.211 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -256.597669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.597669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597669 (E_RNA) where: Base-Base interactions energy: -93.916 where: short stacking energy: -69.171 Base-Backbone interact. energy: -0.657 local terms energy: -162.024928 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -328.929256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.929256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.929256 (E_RNA) where: Base-Base interactions energy: -161.370 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.625 local terms energy: -166.934453 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -3.836 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1004.974765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.974765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.974765 (E_RNA) where: Base-Base interactions energy: -700.065 where: short stacking energy: -283.541 Base-Backbone interact. energy: -1.284 local terms energy: -303.625617 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -959.421252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.421252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.421252 (E_RNA) where: Base-Base interactions energy: -649.886 where: short stacking energy: -270.627 Base-Backbone interact. energy: 0.026 local terms energy: -309.561871 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -927.449814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.449814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.449814 (E_RNA) where: Base-Base interactions energy: -638.234 where: short stacking energy: -265.823 Base-Backbone interact. energy: 0.374 local terms energy: -289.590528 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -866.139939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.139939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.139939 (E_RNA) where: Base-Base interactions energy: -581.490 where: short stacking energy: -249.231 Base-Backbone interact. energy: -0.547 local terms energy: -284.102874 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -77.529 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -858.116703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.116703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.116703 (E_RNA) where: Base-Base interactions energy: -587.422 where: short stacking energy: -277.387 Base-Backbone interact. energy: 0.258 local terms energy: -270.952250 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -81.097 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -730.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.234849 (E_RNA) where: Base-Base interactions energy: -502.082 where: short stacking energy: -211.102 Base-Backbone interact. energy: 1.911 local terms energy: -230.064040 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -582.568390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568390 (E_RNA) where: Base-Base interactions energy: -367.910 where: short stacking energy: -162.129 Base-Backbone interact. energy: -1.607 local terms energy: -213.051546 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -480.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.565773 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.387 local terms energy: -189.833430 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -18.706 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -320.458265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.458265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.458265 (E_RNA) where: Base-Base interactions energy: -155.201 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.450 local terms energy: -164.807782 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -243.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.684062 (E_RNA) where: Base-Base interactions energy: -102.182 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.679 local terms energy: -140.822400 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: 8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1026.488712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.488712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.488712 (E_RNA) where: Base-Base interactions energy: -713.186 where: short stacking energy: -299.291 Base-Backbone interact. energy: -2.216 local terms energy: -311.087421 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -953.796194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.796194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.796194 (E_RNA) where: Base-Base interactions energy: -642.231 where: short stacking energy: -288.501 Base-Backbone interact. energy: -0.000 local terms energy: -311.564564 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -911.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.159019 (E_RNA) where: Base-Base interactions energy: -620.050 where: short stacking energy: -255.178 Base-Backbone interact. energy: -0.515 local terms energy: -290.593794 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -74.026 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -864.533985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.533985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.533985 (E_RNA) where: Base-Base interactions energy: -590.920 where: short stacking energy: -251.305 Base-Backbone interact. energy: -0.459 local terms energy: -273.154766 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -75.555 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -817.307425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.307425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.307425 (E_RNA) where: Base-Base interactions energy: -549.462 where: short stacking energy: -251.116 Base-Backbone interact. energy: 2.032 local terms energy: -269.877718 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -674.904042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.904042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.904042 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -190.965 Base-Backbone interact. energy: -1.106 local terms energy: -223.233752 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -41.304 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -615.262379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.262379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.262379 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -179.103 Base-Backbone interact. energy: -1.435 local terms energy: -226.783954 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -43.943 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -498.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514100 (E_RNA) where: Base-Base interactions energy: -292.918 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.052 local terms energy: -205.543453 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -278.947378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.947378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.947378 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.989 local terms energy: -158.605873 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: 7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -229.021481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.021481 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -74.081 Base-Backbone interact. energy: 0.777 local terms energy: -153.506040 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1005.087167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.087167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.087167 (E_RNA) where: Base-Base interactions energy: -693.228 where: short stacking energy: -287.937 Base-Backbone interact. energy: -0.340 local terms energy: -311.519670 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -942.556437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.556437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.556437 (E_RNA) where: Base-Base interactions energy: -648.766 where: short stacking energy: -261.946 Base-Backbone interact. energy: 1.800 local terms energy: -295.590344 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -894.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.102041 (E_RNA) where: Base-Base interactions energy: -615.479 where: short stacking energy: -246.114 Base-Backbone interact. energy: -0.746 local terms energy: -277.877649 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -66.468 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: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -864.664223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.664223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.664223 (E_RNA) where: Base-Base interactions energy: -566.320 where: short stacking energy: -265.155 Base-Backbone interact. energy: -0.421 local terms energy: -297.923054 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -86.612 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -791.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.426889 (E_RNA) where: Base-Base interactions energy: -526.226 where: short stacking energy: -247.494 Base-Backbone interact. energy: 1.255 local terms energy: -266.455647 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -66.978 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -703.095759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.095759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.095759 (E_RNA) where: Base-Base interactions energy: -447.888 where: short stacking energy: -198.670 Base-Backbone interact. energy: 0.862 local terms energy: -256.069773 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -56.952 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -595.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786510 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -164.018 Base-Backbone interact. energy: -1.058 local terms energy: -218.288169 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -501.160022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160022 (E_RNA) where: Base-Base interactions energy: -289.430 where: short stacking energy: -138.104 Base-Backbone interact. energy: 0.183 local terms energy: -211.913203 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -29.457 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -285.338757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338757 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -82.237 Base-Backbone interact. energy: -1.373 local terms energy: -152.732996 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -256.350639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.350639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.350639 (E_RNA) where: Base-Base interactions energy: -77.674 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.346 local terms energy: -178.330518 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -5.275 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1010.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.311763 (E_RNA) where: Base-Base interactions energy: -697.595 where: short stacking energy: -292.395 Base-Backbone interact. energy: 1.341 local terms energy: -314.058465 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -83.793 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -947.315137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.315137 (E_RNA) where: Base-Base interactions energy: -661.800 where: short stacking energy: -274.356 Base-Backbone interact. energy: 0.156 local terms energy: -285.671330 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -81.963 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -914.346391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.346391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.346391 (E_RNA) where: Base-Base interactions energy: -626.646 where: short stacking energy: -266.903 Base-Backbone interact. energy: -1.928 local terms energy: -285.772645 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -827.299417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.299417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.299417 (E_RNA) where: Base-Base interactions energy: -540.545 where: short stacking energy: -242.846 Base-Backbone interact. energy: 0.254 local terms energy: -287.008275 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -72.962 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -826.358435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.358435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.358435 (E_RNA) where: Base-Base interactions energy: -553.006 where: short stacking energy: -250.652 Base-Backbone interact. energy: -1.353 local terms energy: -271.999203 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -72.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -685.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.601897 (E_RNA) where: Base-Base interactions energy: -468.768 where: short stacking energy: -175.028 Base-Backbone interact. energy: 0.798 local terms energy: -217.632378 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -606.980976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980976 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -178.113 Base-Backbone interact. energy: 0.487 local terms energy: -220.586056 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -39.718 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -503.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209569 (E_RNA) where: Base-Base interactions energy: -288.045 where: short stacking energy: -144.074 Base-Backbone interact. energy: -1.262 local terms energy: -213.902743 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -250.567793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.567793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.567793 (E_RNA) where: Base-Base interactions energy: -91.382 where: short stacking energy: -68.455 Base-Backbone interact. energy: 1.035 local terms energy: -160.221272 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: 6.193 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -251.915437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.915437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.915437 (E_RNA) where: Base-Base interactions energy: -88.047 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.734 local terms energy: -163.134620 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1001.303273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.303273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.303273 (E_RNA) where: Base-Base interactions energy: -688.198 where: short stacking energy: -287.848 Base-Backbone interact. energy: -1.520 local terms energy: -311.584456 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -84.442 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -954.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.377447 (E_RNA) where: Base-Base interactions energy: -657.519 where: short stacking energy: -244.538 Base-Backbone interact. energy: -0.468 local terms energy: -296.390784 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -76.100 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -921.249423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.249423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.249423 (E_RNA) where: Base-Base interactions energy: -652.805 where: short stacking energy: -266.526 Base-Backbone interact. energy: -0.460 local terms energy: -267.984442 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -846.796762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.796762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.796762 (E_RNA) where: Base-Base interactions energy: -552.758 where: short stacking energy: -256.092 Base-Backbone interact. energy: 0.302 local terms energy: -294.341333 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -83.057 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -844.253990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.253990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.253990 (E_RNA) where: Base-Base interactions energy: -546.518 where: short stacking energy: -245.236 Base-Backbone interact. energy: 0.070 local terms energy: -297.806255 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -676.357207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.357207 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -188.028 Base-Backbone interact. energy: 0.461 local terms energy: -240.554833 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -636.766097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.766097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.766097 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -167.392 Base-Backbone interact. energy: 6.988 local terms energy: -235.074895 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -498.204719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.204719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204719 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -159.478 Base-Backbone interact. energy: -1.236 local terms energy: -188.547919 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -272.593400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.593400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.593400 (E_RNA) where: Base-Base interactions energy: -111.207 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.881 local terms energy: -160.506011 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: 7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -248.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.830576 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.315 local terms energy: -162.752367 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: 8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1030.461798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.461798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.461798 (E_RNA) where: Base-Base interactions energy: -719.728 where: short stacking energy: -299.316 Base-Backbone interact. energy: -0.721 local terms energy: -310.013298 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -82.717 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: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -961.457412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.457412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.457412 (E_RNA) where: Base-Base interactions energy: -662.033 where: short stacking energy: -278.224 Base-Backbone interact. energy: -0.526 local terms energy: -298.898609 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -85.941 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -902.628317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.628317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.628317 (E_RNA) where: Base-Base interactions energy: -616.881 where: short stacking energy: -249.510 Base-Backbone interact. energy: 0.452 local terms energy: -286.199740 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -76.085 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -903.611928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.611928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.611928 (E_RNA) where: Base-Base interactions energy: -599.617 where: short stacking energy: -273.315 Base-Backbone interact. energy: -0.913 local terms energy: -303.081371 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -90.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -819.037650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.037650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.037650 (E_RNA) where: Base-Base interactions energy: -549.587 where: short stacking energy: -243.919 Base-Backbone interact. energy: -0.764 local terms energy: -268.686388 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -78.367 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -682.071574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.071574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.071574 (E_RNA) where: Base-Base interactions energy: -452.342 where: short stacking energy: -190.550 Base-Backbone interact. energy: 3.177 local terms energy: -232.907146 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -664.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.250874 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -191.897 Base-Backbone interact. energy: 0.342 local terms energy: -233.663264 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -43.779 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -472.936335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936335 (E_RNA) where: Base-Base interactions energy: -266.965 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.400 local terms energy: -205.571512 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -27.179 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -244.560231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560231 (E_RNA) where: Base-Base interactions energy: -82.141 where: short stacking energy: -70.770 Base-Backbone interact. energy: 0.353 local terms energy: -162.771967 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: 19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -239.193806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.193806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.193806 (E_RNA) where: Base-Base interactions energy: -83.005 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.025 local terms energy: -156.164232 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1002.028508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.028508 (E_RNA) where: Base-Base interactions energy: -704.267 where: short stacking energy: -282.543 Base-Backbone interact. energy: -1.482 local terms energy: -296.279670 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -971.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.265092 (E_RNA) where: Base-Base interactions energy: -685.948 where: short stacking energy: -271.762 Base-Backbone interact. energy: 5.337 local terms energy: -290.654480 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -918.103993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.103993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.103993 (E_RNA) where: Base-Base interactions energy: -624.064 where: short stacking energy: -283.547 Base-Backbone interact. energy: -1.399 local terms energy: -292.641161 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -91.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -895.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.211280 (E_RNA) where: Base-Base interactions energy: -617.461 where: short stacking energy: -238.466 Base-Backbone interact. energy: -0.259 local terms energy: -277.491768 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -794.274694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.274694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.274694 (E_RNA) where: Base-Base interactions energy: -519.728 where: short stacking energy: -218.527 Base-Backbone interact. energy: -1.100 local terms energy: -273.447186 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -652.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.596412 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -178.679 Base-Backbone interact. energy: -2.461 local terms energy: -222.560889 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -685.885454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.885454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.885454 (E_RNA) where: Base-Base interactions energy: -447.548 where: short stacking energy: -196.972 Base-Backbone interact. energy: -1.225 local terms energy: -237.112793 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -464.053871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053871 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.374 local terms energy: -200.862240 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -352.385146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.385146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.385146 (E_RNA) where: Base-Base interactions energy: -185.782 where: short stacking energy: -94.320 Base-Backbone interact. energy: 4.695 local terms energy: -171.297892 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -236.713268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713268 (E_RNA) where: Base-Base interactions energy: -84.192 where: short stacking energy: -48.821 Base-Backbone interact. energy: -1.534 local terms energy: -150.987932 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: 11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -995.757576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.757576 (E_RNA) where: Base-Base interactions energy: -702.538 where: short stacking energy: -280.751 Base-Backbone interact. energy: -1.148 local terms energy: -292.072093 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -942.742762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.742762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.742762 (E_RNA) where: Base-Base interactions energy: -631.446 where: short stacking energy: -284.682 Base-Backbone interact. energy: 1.389 local terms energy: -312.685716 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -89.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -949.883017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.883017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.883017 (E_RNA) where: Base-Base interactions energy: -665.694 where: short stacking energy: -265.368 Base-Backbone interact. energy: -1.001 local terms energy: -283.188131 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -79.649 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: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -864.155678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.155678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.155678 (E_RNA) where: Base-Base interactions energy: -608.709 where: short stacking energy: -241.151 Base-Backbone interact. energy: 4.465 local terms energy: -259.911619 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -813.556610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.556610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.556610 (E_RNA) where: Base-Base interactions energy: -547.151 where: short stacking energy: -230.215 Base-Backbone interact. energy: 0.257 local terms energy: -266.663303 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -70.203 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -721.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.636664 (E_RNA) where: Base-Base interactions energy: -509.342 where: short stacking energy: -230.287 Base-Backbone interact. energy: -1.024 local terms energy: -211.270770 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -56.554 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -638.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.588205 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -172.921 Base-Backbone interact. energy: 0.393 local terms energy: -205.957592 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -34.647 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -472.075053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075053 (E_RNA) where: Base-Base interactions energy: -272.799 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.050 local terms energy: -199.226110 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -326.466002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.466002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466002 (E_RNA) where: Base-Base interactions energy: -151.807 where: short stacking energy: -82.311 Base-Backbone interact. energy: 1.741 local terms energy: -176.400072 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -251.895363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.895363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895363 (E_RNA) where: Base-Base interactions energy: -102.913 where: short stacking energy: -55.533 Base-Backbone interact. energy: 0.121 local terms energy: -149.103631 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: 11.049 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -954.512342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.512342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.512342 (E_RNA) where: Base-Base interactions energy: -645.714 where: short stacking energy: -292.819 Base-Backbone interact. energy: -0.177 local terms energy: -308.621895 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -87.815 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -979.762575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.762575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.762575 (E_RNA) where: Base-Base interactions energy: -685.614 where: short stacking energy: -259.238 Base-Backbone interact. energy: -1.552 local terms energy: -292.596317 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -957.475768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.475768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.475768 (E_RNA) where: Base-Base interactions energy: -649.403 where: short stacking energy: -257.446 Base-Backbone interact. energy: 7.337 local terms energy: -315.409770 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -84.590 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -856.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.908653 (E_RNA) where: Base-Base interactions energy: -567.842 where: short stacking energy: -236.050 Base-Backbone interact. energy: -0.935 local terms energy: -288.131517 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -70.372 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -814.836672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.836672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.836672 (E_RNA) where: Base-Base interactions energy: -554.271 where: short stacking energy: -240.623 Base-Backbone interact. energy: 0.069 local terms energy: -260.633937 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -729.861643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.861643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.861643 (E_RNA) where: Base-Base interactions energy: -487.231 where: short stacking energy: -188.019 Base-Backbone interact. energy: 1.013 local terms energy: -243.644017 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -41.304 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -687.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.259311 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -203.067 Base-Backbone interact. energy: -0.721 local terms energy: -238.890144 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -48.587 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.525544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.525544 (E_RNA) where: Base-Base interactions energy: -298.863 where: short stacking energy: -169.383 Base-Backbone interact. energy: 1.960 local terms energy: -213.621698 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -336.437091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.437091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437091 (E_RNA) where: Base-Base interactions energy: -153.832 where: short stacking energy: -97.881 Base-Backbone interact. energy: -1.107 local terms energy: -181.498227 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -249.033920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033920 (E_RNA) where: Base-Base interactions energy: -81.062 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.928 local terms energy: -167.044477 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -967.176988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.176988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.176988 (E_RNA) where: Base-Base interactions energy: -636.401 where: short stacking energy: -293.867 Base-Backbone interact. energy: -2.103 local terms energy: -328.672779 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -986.330656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.330656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.330656 (E_RNA) where: Base-Base interactions energy: -700.739 where: short stacking energy: -276.317 Base-Backbone interact. energy: -0.612 local terms energy: -284.979420 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -73.260 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -937.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.395909 (E_RNA) where: Base-Base interactions energy: -626.449 where: short stacking energy: -258.380 Base-Backbone interact. energy: 0.744 local terms energy: -311.691133 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -849.914774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.914774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.914774 (E_RNA) where: Base-Base interactions energy: -547.726 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.239 local terms energy: -301.949502 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -808.140829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.140829 (E_RNA) where: Base-Base interactions energy: -564.836 where: short stacking energy: -226.350 Base-Backbone interact. energy: 2.067 local terms energy: -245.372511 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -63.771 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -736.546650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.546650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.546650 (E_RNA) where: Base-Base interactions energy: -506.832 where: short stacking energy: -211.777 Base-Backbone interact. energy: -0.236 local terms energy: -229.479490 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -48.186 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -645.911125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.911125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.911125 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -186.280 Base-Backbone interact. energy: 0.620 local terms energy: -224.492846 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -466.170207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.170207 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -125.869 Base-Backbone interact. energy: -0.997 local terms energy: -190.986689 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -14.771 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -357.352245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.352245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.352245 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -87.706 Base-Backbone interact. energy: 0.390 local terms energy: -173.343385 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -11.507 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -245.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.749595 (E_RNA) where: Base-Base interactions energy: -96.949 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.487 local terms energy: -148.313208 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: 14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -963.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.271721 (E_RNA) where: Base-Base interactions energy: -659.237 where: short stacking energy: -266.594 Base-Backbone interact. energy: -3.735 local terms energy: -300.299182 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -931.902098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.902098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.902098 (E_RNA) where: Base-Base interactions energy: -615.337 where: short stacking energy: -275.343 Base-Backbone interact. energy: -0.288 local terms energy: -316.277456 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -93.983 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -902.281000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.281000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.281000 (E_RNA) where: Base-Base interactions energy: -622.639 where: short stacking energy: -251.901 Base-Backbone interact. energy: 6.417 local terms energy: -286.059015 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -848.330587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.330587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.330587 (E_RNA) where: Base-Base interactions energy: -572.781 where: short stacking energy: -250.613 Base-Backbone interact. energy: -0.040 local terms energy: -275.509897 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -837.424214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.424214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.424214 (E_RNA) where: Base-Base interactions energy: -582.847 where: short stacking energy: -238.429 Base-Backbone interact. energy: -0.728 local terms energy: -253.849252 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -69.244 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -716.365710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.365710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.365710 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.841 local terms energy: -241.358179 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -61.248 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -619.027567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.027567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027567 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -179.402 Base-Backbone interact. energy: 1.685 local terms energy: -237.911290 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -450.443994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.443994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443994 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -111.513 Base-Backbone interact. energy: 0.304 local terms energy: -203.728307 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -379.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.526296 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -103.335 Base-Backbone interact. energy: 1.576 local terms energy: -173.389110 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -245.837619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.837619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.837619 (E_RNA) where: Base-Base interactions energy: -105.816 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.010 local terms energy: -140.011643 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: 9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -996.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.859860 (E_RNA) where: Base-Base interactions energy: -698.726 where: short stacking energy: -279.143 Base-Backbone interact. energy: -1.717 local terms energy: -296.416917 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -948.285279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.285279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.285279 (E_RNA) where: Base-Base interactions energy: -650.286 where: short stacking energy: -270.608 Base-Backbone interact. energy: 6.916 local terms energy: -304.915129 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -84.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -928.384240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.384240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.384240 (E_RNA) where: Base-Base interactions energy: -640.997 where: short stacking energy: -274.257 Base-Backbone interact. energy: 0.396 local terms energy: -287.783392 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -91.237 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: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -859.119517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.119517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.119517 (E_RNA) where: Base-Base interactions energy: -583.237 where: short stacking energy: -232.465 Base-Backbone interact. energy: 0.490 local terms energy: -276.371910 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -812.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.260251 (E_RNA) where: Base-Base interactions energy: -520.218 where: short stacking energy: -228.552 Base-Backbone interact. energy: 0.936 local terms energy: -292.978254 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -718.077208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.077208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.077208 (E_RNA) where: Base-Base interactions energy: -480.194 where: short stacking energy: -183.031 Base-Backbone interact. energy: -1.314 local terms energy: -236.569861 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -628.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.908811 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -160.805 Base-Backbone interact. energy: 0.409 local terms energy: -238.814190 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -465.366978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.366978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.366978 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -148.281 Base-Backbone interact. energy: 1.013 local terms energy: -189.764043 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -371.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985459 (E_RNA) where: Base-Base interactions energy: -185.747 where: short stacking energy: -104.416 Base-Backbone interact. energy: -1.084 local terms energy: -185.154686 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -232.588564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.588564 (E_RNA) where: Base-Base interactions energy: -72.504 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.482 local terms energy: -159.603163 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: 9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -958.745436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.745436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.745436 (E_RNA) where: Base-Base interactions energy: -662.754 where: short stacking energy: -267.862 Base-Backbone interact. energy: 6.269 local terms energy: -302.260408 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -77.072 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -961.866554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.866554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.866554 (E_RNA) where: Base-Base interactions energy: -669.928 where: short stacking energy: -272.246 Base-Backbone interact. energy: -0.340 local terms energy: -291.598806 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -920.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.401866 (E_RNA) where: Base-Base interactions energy: -605.022 where: short stacking energy: -268.227 Base-Backbone interact. energy: -0.574 local terms energy: -314.805451 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -91.270 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -870.229963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.229963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.229963 (E_RNA) where: Base-Base interactions energy: -611.381 where: short stacking energy: -258.512 Base-Backbone interact. energy: -0.174 local terms energy: -258.675938 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -814.621054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.621054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.621054 (E_RNA) where: Base-Base interactions energy: -530.503 where: short stacking energy: -245.526 Base-Backbone interact. energy: -0.609 local terms energy: -283.509221 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -693.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.713698 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.721 local terms energy: -240.847566 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -46.621 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -641.428820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.428820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.428820 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.561 local terms energy: -218.617083 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -456.007616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.007616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007616 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.386 local terms energy: -210.813976 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -21.814 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -367.240411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.240411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.240411 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -88.384 Base-Backbone interact. energy: 0.043 local terms energy: -181.824018 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -260.782717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782717 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -76.884 Base-Backbone interact. energy: 1.126 local terms energy: -167.845805 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -969.535058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.535058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.535058 (E_RNA) where: Base-Base interactions energy: -671.313 where: short stacking energy: -271.027 Base-Backbone interact. energy: 5.185 local terms energy: -303.406381 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -946.747724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.747724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.747724 (E_RNA) where: Base-Base interactions energy: -635.746 where: short stacking energy: -287.338 Base-Backbone interact. energy: -0.751 local terms energy: -310.250668 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -83.762 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -939.378293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.378293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.378293 (E_RNA) where: Base-Base interactions energy: -648.163 where: short stacking energy: -270.182 Base-Backbone interact. energy: 0.814 local terms energy: -292.029289 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -874.609806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.609806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.609806 (E_RNA) where: Base-Base interactions energy: -612.898 where: short stacking energy: -254.986 Base-Backbone interact. energy: -0.656 local terms energy: -261.055747 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -833.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.792648 (E_RNA) where: Base-Base interactions energy: -564.375 where: short stacking energy: -247.993 Base-Backbone interact. energy: -1.176 local terms energy: -268.241419 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -727.005660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.005660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.005660 (E_RNA) where: Base-Base interactions energy: -478.367 where: short stacking energy: -208.444 Base-Backbone interact. energy: -0.883 local terms energy: -247.756366 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -640.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.799348 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -181.251 Base-Backbone interact. energy: 0.775 local terms energy: -220.039919 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -420.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.497042 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -127.052 Base-Backbone interact. energy: -1.167 local terms energy: -196.680557 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -406.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.683165 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -125.458 Base-Backbone interact. energy: 0.487 local terms energy: -167.300561 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -247.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.949285 (E_RNA) where: Base-Base interactions energy: -89.129 where: short stacking energy: -74.844 Base-Backbone interact. energy: -2.097 local terms energy: -156.723720 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -29.822 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -982.008249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.008249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.008249 (E_RNA) where: Base-Base interactions energy: -676.014 where: short stacking energy: -278.645 Base-Backbone interact. energy: 4.339 local terms energy: -310.333415 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -76.011 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -945.601274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.601274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.601274 (E_RNA) where: Base-Base interactions energy: -618.597 where: short stacking energy: -274.258 Base-Backbone interact. energy: -0.697 local terms energy: -326.306783 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -95.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -941.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.050768 (E_RNA) where: Base-Base interactions energy: -663.117 where: short stacking energy: -279.812 Base-Backbone interact. energy: -1.072 local terms energy: -276.861063 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -867.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.479366 (E_RNA) where: Base-Base interactions energy: -595.259 where: short stacking energy: -246.405 Base-Backbone interact. energy: 0.053 local terms energy: -272.273777 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -68.960 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -818.380192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.380192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.380192 (E_RNA) where: Base-Base interactions energy: -557.587 where: short stacking energy: -262.665 Base-Backbone interact. energy: -0.397 local terms energy: -260.396013 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -710.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.343039 (E_RNA) where: Base-Base interactions energy: -469.799 where: short stacking energy: -200.958 Base-Backbone interact. energy: -1.012 local terms energy: -239.531635 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -608.821476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.821476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821476 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -163.446 Base-Backbone interact. energy: 0.412 local terms energy: -214.198061 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -32.011 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -409.634424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.634424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.634424 (E_RNA) where: Base-Base interactions energy: -222.953 where: short stacking energy: -118.070 Base-Backbone interact. energy: 1.417 local terms energy: -188.099097 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -15.000 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -365.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.138099 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -108.960 Base-Backbone interact. energy: 2.724 local terms energy: -146.878019 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -8.169 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -247.531116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.531116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.531116 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.027 local terms energy: -160.501720 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -969.106258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.106258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.106258 (E_RNA) where: Base-Base interactions energy: -683.766 where: short stacking energy: -275.264 Base-Backbone interact. energy: 4.946 local terms energy: -290.286298 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -84.859 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -944.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.386090 (E_RNA) where: Base-Base interactions energy: -631.904 where: short stacking energy: -297.904 Base-Backbone interact. energy: -0.802 local terms energy: -311.680414 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -96.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -959.865341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.865341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.865341 (E_RNA) where: Base-Base interactions energy: -679.409 where: short stacking energy: -280.831 Base-Backbone interact. energy: -1.730 local terms energy: -278.725953 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -81.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -896.646809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.646809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.646809 (E_RNA) where: Base-Base interactions energy: -626.281 where: short stacking energy: -258.347 Base-Backbone interact. energy: -1.065 local terms energy: -269.300706 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -789.305884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.305884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.305884 (E_RNA) where: Base-Base interactions energy: -498.135 where: short stacking energy: -228.894 Base-Backbone interact. energy: -0.061 local terms energy: -291.109097 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -715.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.556363 (E_RNA) where: Base-Base interactions energy: -453.842 where: short stacking energy: -211.754 Base-Backbone interact. energy: -0.247 local terms energy: -261.467476 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -54.316 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -633.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.215986 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -177.561 Base-Backbone interact. energy: -1.018 local terms energy: -231.146852 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -417.837712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.837712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.837712 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.946 local terms energy: -189.795396 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -365.689539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.689539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689539 (E_RNA) where: Base-Base interactions energy: -180.232 where: short stacking energy: -93.637 Base-Backbone interact. energy: -1.109 local terms energy: -184.348432 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -266.825106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.825106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.825106 (E_RNA) where: Base-Base interactions energy: -117.521 where: short stacking energy: -64.250 Base-Backbone interact. energy: 0.068 local terms energy: -149.372290 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -979.381550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.381550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.381550 (E_RNA) where: Base-Base interactions energy: -680.311 where: short stacking energy: -272.821 Base-Backbone interact. energy: 4.223 local terms energy: -303.293071 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -958.732647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.732647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.732647 (E_RNA) where: Base-Base interactions energy: -649.381 where: short stacking energy: -303.737 Base-Backbone interact. energy: 1.005 local terms energy: -310.355914 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -957.448591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.448591 (E_RNA) where: Base-Base interactions energy: -662.737 where: short stacking energy: -271.893 Base-Backbone interact. energy: 0.662 local terms energy: -295.373547 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -76.656 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -853.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.796860 (E_RNA) where: Base-Base interactions energy: -575.184 where: short stacking energy: -250.499 Base-Backbone interact. energy: -0.693 local terms energy: -277.919908 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -785.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.861976 (E_RNA) where: Base-Base interactions energy: -509.753 where: short stacking energy: -228.897 Base-Backbone interact. energy: -1.636 local terms energy: -274.472950 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -720.916581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.916581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.916581 (E_RNA) where: Base-Base interactions energy: -487.720 where: short stacking energy: -213.690 Base-Backbone interact. energy: -1.700 local terms energy: -231.497050 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -629.978218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.978218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.978218 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -158.176 Base-Backbone interact. energy: -3.003 local terms energy: -214.230268 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -422.690269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.690269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.690269 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -114.780 Base-Backbone interact. energy: -2.031 local terms energy: -185.023537 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -31.598 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -313.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031072 (E_RNA) where: Base-Base interactions energy: -145.892 where: short stacking energy: -90.997 Base-Backbone interact. energy: -1.481 local terms energy: -165.658606 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: 2.777 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -272.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.355928 (E_RNA) where: Base-Base interactions energy: -96.923 where: short stacking energy: -64.295 Base-Backbone interact. energy: 0.468 local terms energy: -175.900779 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: 1.601 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -984.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.569119 (E_RNA) where: Base-Base interactions energy: -671.462 where: short stacking energy: -268.926 Base-Backbone interact. energy: 7.775 local terms energy: -320.882281 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -86.508 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -955.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.455618 (E_RNA) where: Base-Base interactions energy: -643.893 where: short stacking energy: -292.311 Base-Backbone interact. energy: -0.119 local terms energy: -311.443937 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -954.297609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.297609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.297609 (E_RNA) where: Base-Base interactions energy: -671.893 where: short stacking energy: -276.562 Base-Backbone interact. energy: 0.363 local terms energy: -282.767630 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -75.609 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -877.829317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.829317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.829317 (E_RNA) where: Base-Base interactions energy: -601.250 where: short stacking energy: -242.064 Base-Backbone interact. energy: -0.106 local terms energy: -276.473016 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -73.377 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -817.123548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.123548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.123548 (E_RNA) where: Base-Base interactions energy: -539.158 where: short stacking energy: -236.951 Base-Backbone interact. energy: 0.011 local terms energy: -277.976447 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -725.913622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.913622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.913622 (E_RNA) where: Base-Base interactions energy: -487.413 where: short stacking energy: -196.592 Base-Backbone interact. energy: 0.958 local terms energy: -239.457893 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -40.765 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -630.468567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.468567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.468567 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -176.108 Base-Backbone interact. energy: -1.307 local terms energy: -202.142126 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -447.019793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.019793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.019793 (E_RNA) where: Base-Base interactions energy: -256.187 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.485 local terms energy: -190.348315 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -334.549425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.549425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.549425 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.793 local terms energy: -185.324004 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -8.815 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -285.482740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.482740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.482740 (E_RNA) where: Base-Base interactions energy: -121.489 where: short stacking energy: -59.121 Base-Backbone interact. energy: 1.636 local terms energy: -165.629221 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: 14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -957.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.688127 (E_RNA) where: Base-Base interactions energy: -659.494 where: short stacking energy: -262.295 Base-Backbone interact. energy: -2.360 local terms energy: -295.834595 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -79.370 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: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -962.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.091077 (E_RNA) where: Base-Base interactions energy: -630.702 where: short stacking energy: -310.227 Base-Backbone interact. energy: -0.484 local terms energy: -330.904967 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -100.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -959.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.357651 (E_RNA) where: Base-Base interactions energy: -676.376 where: short stacking energy: -272.046 Base-Backbone interact. energy: -1.040 local terms energy: -281.941544 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -901.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.477895 (E_RNA) where: Base-Base interactions energy: -603.853 where: short stacking energy: -251.561 Base-Backbone interact. energy: -0.404 local terms energy: -297.220189 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -79.898 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -819.010865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.010865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.010865 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -255.212 Base-Backbone interact. energy: 0.067 local terms energy: -281.814556 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -84.978 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -735.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.559774 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -224.921 Base-Backbone interact. energy: 3.236 local terms energy: -252.602701 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -53.674 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -678.356066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.356066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.356066 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -209.326 Base-Backbone interact. energy: -1.433 local terms energy: -246.823328 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -382.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.926847 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -110.086 Base-Backbone interact. energy: 1.515 local terms energy: -169.463957 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -15.415 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -317.678675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.678675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.678675 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.576 local terms energy: -162.256617 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: 5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -255.783829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.783829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.783829 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.017 local terms energy: -148.092289 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: 12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -976.247693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.247693 (E_RNA) where: Base-Base interactions energy: -683.086 where: short stacking energy: -287.840 Base-Backbone interact. energy: 8.460 local terms energy: -301.621664 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -966.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.839642 (E_RNA) where: Base-Base interactions energy: -674.844 where: short stacking energy: -278.204 Base-Backbone interact. energy: -0.408 local terms energy: -291.587900 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -939.710635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.710635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.710635 (E_RNA) where: Base-Base interactions energy: -627.495 where: short stacking energy: -296.795 Base-Backbone interact. energy: 0.465 local terms energy: -312.680595 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -94.519 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -882.069948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.069948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.069948 (E_RNA) where: Base-Base interactions energy: -590.352 where: short stacking energy: -261.585 Base-Backbone interact. energy: 0.450 local terms energy: -292.167194 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -78.084 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -787.781227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.781227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.781227 (E_RNA) where: Base-Base interactions energy: -507.953 where: short stacking energy: -221.876 Base-Backbone interact. energy: -1.091 local terms energy: -278.737239 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -711.654790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.654790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.654790 (E_RNA) where: Base-Base interactions energy: -484.656 where: short stacking energy: -200.964 Base-Backbone interact. energy: -1.393 local terms energy: -225.605777 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -676.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.956671 (E_RNA) where: Base-Base interactions energy: -455.144 where: short stacking energy: -195.115 Base-Backbone interact. energy: -0.391 local terms energy: -221.422416 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -49.806 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -390.475442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.475442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.475442 (E_RNA) where: Base-Base interactions energy: -211.959 where: short stacking energy: -119.058 Base-Backbone interact. energy: 1.489 local terms energy: -180.006145 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -13.525 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -362.418265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.418265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.418265 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.606 local terms energy: -179.092991 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -250.279084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279084 (E_RNA) where: Base-Base interactions energy: -112.963 where: short stacking energy: -72.029 Base-Backbone interact. energy: -2.087 local terms energy: -135.229447 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: 4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1000.424513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.424513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.424513 (E_RNA) where: Base-Base interactions energy: -692.002 where: short stacking energy: -288.294 Base-Backbone interact. energy: -0.700 local terms energy: -307.722309 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -952.590956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.590956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.590956 (E_RNA) where: Base-Base interactions energy: -649.981 where: short stacking energy: -263.190 Base-Backbone interact. energy: 4.805 local terms energy: -307.415424 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -917.223322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.223322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.223322 (E_RNA) where: Base-Base interactions energy: -623.979 where: short stacking energy: -248.756 Base-Backbone interact. energy: -0.099 local terms energy: -293.144609 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -901.344586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.344586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.344586 (E_RNA) where: Base-Base interactions energy: -602.678 where: short stacking energy: -281.914 Base-Backbone interact. energy: -0.178 local terms energy: -298.488759 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -787.987297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.987297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.987297 (E_RNA) where: Base-Base interactions energy: -534.225 where: short stacking energy: -217.237 Base-Backbone interact. energy: 0.171 local terms energy: -253.932941 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -681.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.216894 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -183.797 Base-Backbone interact. energy: -1.789 local terms energy: -249.354211 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -64.573 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -42.600 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -600.085062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085062 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -168.888 Base-Backbone interact. energy: -1.356 local terms energy: -218.932191 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -34.612 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -414.561938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.561938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.561938 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -126.130 Base-Backbone interact. energy: 1.468 local terms energy: -183.116432 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -3.946 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -340.680070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.680070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.680070 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -84.678 Base-Backbone interact. energy: 1.947 local terms energy: -193.817553 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -5.981 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -250.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.287429 (E_RNA) where: Base-Base interactions energy: -90.225 where: short stacking energy: -54.423 Base-Backbone interact. energy: -1.108 local terms energy: -158.954129 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -32.117 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -986.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.922091 (E_RNA) where: Base-Base interactions energy: -686.835 where: short stacking energy: -286.283 Base-Backbone interact. energy: -0.916 local terms energy: -299.171121 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -959.214100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.214100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.214100 (E_RNA) where: Base-Base interactions energy: -665.161 where: short stacking energy: -257.645 Base-Backbone interact. energy: 5.593 local terms energy: -299.646294 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -919.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.722967 (E_RNA) where: Base-Base interactions energy: -640.263 where: short stacking energy: -256.389 Base-Backbone interact. energy: -1.370 local terms energy: -278.089836 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -69.097 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -906.911055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.911055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.911055 (E_RNA) where: Base-Base interactions energy: -598.365 where: short stacking energy: -260.282 Base-Backbone interact. energy: -1.667 local terms energy: -306.878500 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -88.661 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -849.565313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.565313 (E_RNA) where: Base-Base interactions energy: -561.732 where: short stacking energy: -229.907 Base-Backbone interact. energy: -0.998 local terms energy: -286.835645 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -85.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -689.800821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.800821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.800821 (E_RNA) where: Base-Base interactions energy: -454.731 where: short stacking energy: -190.775 Base-Backbone interact. energy: -0.574 local terms energy: -234.495585 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -646.101902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.101902 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.487 local terms energy: -222.479601 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -398.653760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653760 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -116.822 Base-Backbone interact. energy: -1.376 local terms energy: -176.612095 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -14.639 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -368.545673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545673 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.484 local terms energy: -152.496544 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -230.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.980977 (E_RNA) where: Base-Base interactions energy: -78.664 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.608 local terms energy: -151.709496 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: 3.177 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -975.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.121432 (E_RNA) where: Base-Base interactions energy: -685.979 where: short stacking energy: -272.328 Base-Backbone interact. energy: 6.836 local terms energy: -295.978703 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -976.995575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.995575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.995575 (E_RNA) where: Base-Base interactions energy: -687.095 where: short stacking energy: -268.593 Base-Backbone interact. energy: -1.276 local terms energy: -288.624024 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -911.398898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.398898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.398898 (E_RNA) where: Base-Base interactions energy: -593.335 where: short stacking energy: -257.853 Base-Backbone interact. energy: -0.682 local terms energy: -317.382238 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -889.890351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.890351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.890351 (E_RNA) where: Base-Base interactions energy: -622.218 where: short stacking energy: -261.604 Base-Backbone interact. energy: -0.470 local terms energy: -267.201633 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -71.472 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -818.859722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.859722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.859722 (E_RNA) where: Base-Base interactions energy: -533.054 where: short stacking energy: -234.162 Base-Backbone interact. energy: 1.997 local terms energy: -287.803224 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -79.338 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -697.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.241812 (E_RNA) where: Base-Base interactions energy: -468.950 where: short stacking energy: -202.795 Base-Backbone interact. energy: -1.373 local terms energy: -226.918269 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -46.799 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -652.667509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.667509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.667509 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.826 local terms energy: -220.342162 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -42.386 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -412.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.287390 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -107.181 Base-Backbone interact. energy: 0.550 local terms energy: -177.204580 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -32.728 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -413.708473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.708473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.708473 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -117.646 Base-Backbone interact. energy: 1.158 local terms energy: -162.399059 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -241.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.302656 (E_RNA) where: Base-Base interactions energy: -103.905 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.559 local terms energy: -136.838293 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.068 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -958.795553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.795553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.795553 (E_RNA) where: Base-Base interactions energy: -649.755 where: short stacking energy: -278.944 Base-Backbone interact. energy: 4.798 local terms energy: -313.839350 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -80.063 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -961.843492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.843492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.843492 (E_RNA) where: Base-Base interactions energy: -672.615 where: short stacking energy: -276.597 Base-Backbone interact. energy: -0.094 local terms energy: -289.134528 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -79.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -925.680660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.680660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.680660 (E_RNA) where: Base-Base interactions energy: -648.144 where: short stacking energy: -275.100 Base-Backbone interact. energy: 0.157 local terms energy: -277.693225 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -921.903847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.903847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.903847 (E_RNA) where: Base-Base interactions energy: -615.444 where: short stacking energy: -261.704 Base-Backbone interact. energy: -0.752 local terms energy: -305.708520 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -804.837777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.837777 (E_RNA) where: Base-Base interactions energy: -531.819 where: short stacking energy: -235.015 Base-Backbone interact. energy: -0.676 local terms energy: -272.342643 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -76.983 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -702.284822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.284822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.284822 (E_RNA) where: Base-Base interactions energy: -454.998 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.236 local terms energy: -247.050967 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -674.727981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.727981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.727981 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -193.344 Base-Backbone interact. energy: 0.500 local terms energy: -225.501526 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -43.167 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -421.974806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.974806 (E_RNA) where: Base-Base interactions energy: -256.458 where: short stacking energy: -129.166 Base-Backbone interact. energy: -1.469 local terms energy: -164.048270 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -443.585406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.585406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585406 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.815 local terms energy: -175.994030 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -255.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.232570 (E_RNA) where: Base-Base interactions energy: -98.288 where: short stacking energy: -76.072 Base-Backbone interact. energy: 2.226 local terms energy: -159.171147 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -993.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.196179 (E_RNA) where: Base-Base interactions energy: -693.864 where: short stacking energy: -278.466 Base-Backbone interact. energy: -2.547 local terms energy: -296.786071 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -940.005392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.005392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.005392 (E_RNA) where: Base-Base interactions energy: -655.114 where: short stacking energy: -272.395 Base-Backbone interact. energy: -0.732 local terms energy: -284.159306 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -76.793 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -922.904563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.904563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.904563 (E_RNA) where: Base-Base interactions energy: -626.319 where: short stacking energy: -259.510 Base-Backbone interact. energy: -0.632 local terms energy: -295.953710 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -878.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.802945 (E_RNA) where: Base-Base interactions energy: -588.112 where: short stacking energy: -252.074 Base-Backbone interact. energy: -1.743 local terms energy: -288.948075 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -79.524 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -831.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.425607 (E_RNA) where: Base-Base interactions energy: -565.118 where: short stacking energy: -262.499 Base-Backbone interact. energy: -0.511 local terms energy: -265.795896 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -689.273428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.273428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.273428 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -196.432 Base-Backbone interact. energy: 0.082 local terms energy: -218.501811 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -659.215230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.215230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.215230 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -200.221 Base-Backbone interact. energy: 0.028 local terms energy: -224.268947 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -40.900 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -450.190477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.190477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.190477 (E_RNA) where: Base-Base interactions energy: -250.140 where: short stacking energy: -118.483 Base-Backbone interact. energy: -1.478 local terms energy: -198.572138 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -23.416 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -375.713248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.713248 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -115.879 Base-Backbone interact. energy: 2.856 local terms energy: -166.834740 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -255.661218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.661218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.661218 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -68.352 Base-Backbone interact. energy: -1.819 local terms energy: -165.827274 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1004.446036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.446036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.446036 (E_RNA) where: Base-Base interactions energy: -698.866 where: short stacking energy: -271.712 Base-Backbone interact. energy: -0.658 local terms energy: -304.922239 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -85.401 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -934.593218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.593218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.593218 (E_RNA) where: Base-Base interactions energy: -637.411 where: short stacking energy: -263.663 Base-Backbone interact. energy: -1.551 local terms energy: -295.631074 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -78.601 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -942.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.322058 (E_RNA) where: Base-Base interactions energy: -635.029 where: short stacking energy: -261.556 Base-Backbone interact. energy: -0.856 local terms energy: -306.437144 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -874.689892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.689892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.689892 (E_RNA) where: Base-Base interactions energy: -592.174 where: short stacking energy: -251.599 Base-Backbone interact. energy: -1.052 local terms energy: -281.464597 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -80.526 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -802.738285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.738285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.738285 (E_RNA) where: Base-Base interactions energy: -520.021 where: short stacking energy: -253.703 Base-Backbone interact. energy: -0.339 local terms energy: -282.378979 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -88.194 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -662.862381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.862381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.862381 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -169.267 Base-Backbone interact. energy: 0.775 local terms energy: -217.733793 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -38.197 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -693.342092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.342092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.342092 (E_RNA) where: Base-Base interactions energy: -469.300 where: short stacking energy: -194.568 Base-Backbone interact. energy: 1.645 local terms energy: -225.686277 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -49.532 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -418.638197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.638197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638197 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -126.802 Base-Backbone interact. energy: 0.067 local terms energy: -189.083218 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -12.836 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -393.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.318492 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -114.407 Base-Backbone interact. energy: -1.564 local terms energy: -170.030710 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -240.044079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044079 (E_RNA) where: Base-Base interactions energy: -77.936 where: short stacking energy: -62.579 Base-Backbone interact. energy: -2.216 local terms energy: -159.892028 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 0.160 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -989.413844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.413844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.413844 (E_RNA) where: Base-Base interactions energy: -686.172 where: short stacking energy: -275.217 Base-Backbone interact. energy: 0.756 local terms energy: -303.998196 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -80.573 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -933.107767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.107767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.107767 (E_RNA) where: Base-Base interactions energy: -653.538 where: short stacking energy: -260.756 Base-Backbone interact. energy: 1.101 local terms energy: -280.670488 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -903.098161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.098161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.098161 (E_RNA) where: Base-Base interactions energy: -607.459 where: short stacking energy: -278.502 Base-Backbone interact. energy: -0.233 local terms energy: -295.405838 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -873.039413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.039413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.039413 (E_RNA) where: Base-Base interactions energy: -581.525 where: short stacking energy: -269.319 Base-Backbone interact. energy: -0.648 local terms energy: -290.865558 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -817.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.331418 (E_RNA) where: Base-Base interactions energy: -544.690 where: short stacking energy: -231.537 Base-Backbone interact. energy: -0.586 local terms energy: -272.055526 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -672.329037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.329037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.329037 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -182.258 Base-Backbone interact. energy: -2.032 local terms energy: -234.430631 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -675.143671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.143671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143671 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.860 local terms energy: -229.369031 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -48.805 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -416.600322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.600322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.600322 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -125.040 Base-Backbone interact. energy: 3.391 local terms energy: -193.458856 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -377.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031698 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -145.482 Base-Backbone interact. energy: -1.306 local terms energy: -167.573300 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -242.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.054767 (E_RNA) where: Base-Base interactions energy: -86.197 where: short stacking energy: -75.047 Base-Backbone interact. energy: 0.955 local terms energy: -156.813717 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: 4.097 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -994.988395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.988395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.988395 (E_RNA) where: Base-Base interactions energy: -685.241 where: short stacking energy: -272.588 Base-Backbone interact. energy: -2.755 local terms energy: -306.992763 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -81.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -939.397130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.397130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.397130 (E_RNA) where: Base-Base interactions energy: -652.286 where: short stacking energy: -262.358 Base-Backbone interact. energy: -1.317 local terms energy: -285.794064 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -933.575467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.575467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.575467 (E_RNA) where: Base-Base interactions energy: -643.793 where: short stacking energy: -273.875 Base-Backbone interact. energy: -0.009 local terms energy: -289.773079 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -869.758330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.758330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.758330 (E_RNA) where: Base-Base interactions energy: -577.577 where: short stacking energy: -264.810 Base-Backbone interact. energy: -0.292 local terms energy: -291.888761 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -82.517 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -833.692352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.692352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.692352 (E_RNA) where: Base-Base interactions energy: -545.007 where: short stacking energy: -240.918 Base-Backbone interact. energy: -0.940 local terms energy: -287.745595 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -67.155 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: 363 Temperature: 1.150000 Total energy: -702.785607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.785607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.785607 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -197.895 Base-Backbone interact. energy: -1.084 local terms energy: -253.788359 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -667.002194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.002194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.002194 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -187.305 Base-Backbone interact. energy: -1.592 local terms energy: -203.706938 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -447.144822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.144822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.144822 (E_RNA) where: Base-Base interactions energy: -277.000 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.316 local terms energy: -169.829211 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -360.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116937 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -99.988 Base-Backbone interact. energy: 2.988 local terms energy: -172.847495 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -238.425665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.425665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.425665 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -67.126 Base-Backbone interact. energy: 2.043 local terms energy: -166.682934 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: 5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -965.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.436395 (E_RNA) where: Base-Base interactions energy: -666.727 where: short stacking energy: -275.901 Base-Backbone interact. energy: -2.008 local terms energy: -296.701434 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -931.447452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.447452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.447452 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -268.212 Base-Backbone interact. energy: 1.463 local terms energy: -296.237623 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -910.594898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.594898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.594898 (E_RNA) where: Base-Base interactions energy: -639.105 where: short stacking energy: -254.974 Base-Backbone interact. energy: 0.023 local terms energy: -271.513224 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -902.103752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.103752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.103752 (E_RNA) where: Base-Base interactions energy: -607.741 where: short stacking energy: -254.397 Base-Backbone interact. energy: -0.548 local terms energy: -293.814821 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -78.853 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -809.720292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.720292 (E_RNA) where: Base-Base interactions energy: -536.368 where: short stacking energy: -259.445 Base-Backbone interact. energy: 0.352 local terms energy: -273.704569 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -687.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.896542 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.196 local terms energy: -239.724990 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -670.695722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.695722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.695722 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -172.000 Base-Backbone interact. energy: -1.616 local terms energy: -239.483492 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -437.553336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.553336 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -125.658 Base-Backbone interact. energy: -1.704 local terms energy: -184.109423 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -427.206684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.206684 (E_RNA) where: Base-Base interactions energy: -236.912 where: short stacking energy: -128.176 Base-Backbone interact. energy: 1.200 local terms energy: -191.494509 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -14.222 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -238.018113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.018113 (E_RNA) where: Base-Base interactions energy: -94.128 where: short stacking energy: -53.206 Base-Backbone interact. energy: 0.667 local terms energy: -144.557512 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: 18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -969.604756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.604756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.604756 (E_RNA) where: Base-Base interactions energy: -669.877 where: short stacking energy: -258.092 Base-Backbone interact. energy: -3.256 local terms energy: -296.471624 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -940.982297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.982297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.982297 (E_RNA) where: Base-Base interactions energy: -638.899 where: short stacking energy: -275.170 Base-Backbone interact. energy: 0.392 local terms energy: -302.475720 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -83.438 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -933.891672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.891672 (E_RNA) where: Base-Base interactions energy: -643.684 where: short stacking energy: -250.663 Base-Backbone interact. energy: 4.502 local terms energy: -294.708946 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -80.998 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -866.534374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.534374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.534374 (E_RNA) where: Base-Base interactions energy: -595.915 where: short stacking energy: -261.925 Base-Backbone interact. energy: -1.123 local terms energy: -269.496782 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -811.081889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.081889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.081889 (E_RNA) where: Base-Base interactions energy: -520.305 where: short stacking energy: -237.242 Base-Backbone interact. energy: -0.935 local terms energy: -289.841817 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -691.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.445272 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -206.096 Base-Backbone interact. energy: -2.340 local terms energy: -245.841769 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -680.672530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.672530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.672530 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -186.583 Base-Backbone interact. energy: -0.107 local terms energy: -250.957065 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -49.517 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -457.730178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.730178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730178 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -133.460 Base-Backbone interact. energy: 0.523 local terms energy: -208.574325 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -381.689095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.689095 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -114.011 Base-Backbone interact. energy: 1.095 local terms energy: -163.376184 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -15.165 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -238.892590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.892590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892590 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -60.072 Base-Backbone interact. energy: 0.246 local terms energy: -165.288253 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -996.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.743064 (E_RNA) where: Base-Base interactions energy: -703.053 where: short stacking energy: -275.471 Base-Backbone interact. energy: -3.541 local terms energy: -290.148935 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -958.004107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.004107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.004107 (E_RNA) where: Base-Base interactions energy: -661.407 where: short stacking energy: -285.677 Base-Backbone interact. energy: 0.894 local terms energy: -297.490613 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -935.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.063210 (E_RNA) where: Base-Base interactions energy: -657.333 where: short stacking energy: -270.610 Base-Backbone interact. energy: 6.060 local terms energy: -283.790440 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -876.024650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.024650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.024650 (E_RNA) where: Base-Base interactions energy: -599.295 where: short stacking energy: -260.415 Base-Backbone interact. energy: 0.309 local terms energy: -277.038842 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -813.167221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.167221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.167221 (E_RNA) where: Base-Base interactions energy: -546.290 where: short stacking energy: -247.444 Base-Backbone interact. energy: -1.496 local terms energy: -265.380863 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -710.469212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.469212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.469212 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -212.494 Base-Backbone interact. energy: 3.081 local terms energy: -238.834064 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -709.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.535044 (E_RNA) where: Base-Base interactions energy: -477.981 where: short stacking energy: -206.767 Base-Backbone interact. energy: -0.106 local terms energy: -231.448124 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -59.890 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -467.441467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.441467 (E_RNA) where: Base-Base interactions energy: -280.495 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.407 local terms energy: -186.539331 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -402.404301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.404301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.404301 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -100.336 Base-Backbone interact. energy: 0.095 local terms energy: -185.197872 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -15.878 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -224.231295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.231295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.231295 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -49.806 Base-Backbone interact. energy: 0.758 local terms energy: -152.885012 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: 16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1008.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.785732 (E_RNA) where: Base-Base interactions energy: -718.121 where: short stacking energy: -278.071 Base-Backbone interact. energy: -1.019 local terms energy: -289.645591 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -78.202 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -952.471641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.471641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.471641 (E_RNA) where: Base-Base interactions energy: -657.754 where: short stacking energy: -286.632 Base-Backbone interact. energy: -0.241 local terms energy: -294.476337 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -912.756419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.756419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.756419 (E_RNA) where: Base-Base interactions energy: -626.278 where: short stacking energy: -269.161 Base-Backbone interact. energy: 5.605 local terms energy: -292.083226 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -890.147463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.147463 (E_RNA) where: Base-Base interactions energy: -603.193 where: short stacking energy: -287.759 Base-Backbone interact. energy: -0.165 local terms energy: -286.789483 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -90.202 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -809.112476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.112476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.112476 (E_RNA) where: Base-Base interactions energy: -538.110 where: short stacking energy: -228.500 Base-Backbone interact. energy: -0.340 local terms energy: -270.662673 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -728.027797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.027797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.027797 (E_RNA) where: Base-Base interactions energy: -461.077 where: short stacking energy: -201.325 Base-Backbone interact. energy: -0.531 local terms energy: -266.419893 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -672.781424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.781424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.781424 (E_RNA) where: Base-Base interactions energy: -449.746 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.868 local terms energy: -222.166867 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -45.120 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -481.254215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.254215 (E_RNA) where: Base-Base interactions energy: -284.605 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.807 local terms energy: -195.842723 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -429.193403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.193403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.193403 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.603 local terms energy: -213.198025 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -227.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.542043 (E_RNA) where: Base-Base interactions energy: -82.426 where: short stacking energy: -74.854 Base-Backbone interact. energy: -1.905 local terms energy: -143.210295 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -18.494 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -966.729507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.729507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.729507 (E_RNA) where: Base-Base interactions energy: -666.885 where: short stacking energy: -275.927 Base-Backbone interact. energy: 1.404 local terms energy: -301.248598 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -85.818 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -979.521657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.521657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.521657 (E_RNA) where: Base-Base interactions energy: -670.392 where: short stacking energy: -259.124 Base-Backbone interact. energy: -0.448 local terms energy: -308.681993 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -918.458774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.458774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.458774 (E_RNA) where: Base-Base interactions energy: -636.276 where: short stacking energy: -251.015 Base-Backbone interact. energy: 4.583 local terms energy: -286.765962 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -895.686885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.686885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.686885 (E_RNA) where: Base-Base interactions energy: -583.259 where: short stacking energy: -279.235 Base-Backbone interact. energy: -1.544 local terms energy: -310.883443 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -64.625 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -805.370792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.370792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.370792 (E_RNA) where: Base-Base interactions energy: -553.859 where: short stacking energy: -239.994 Base-Backbone interact. energy: -1.225 local terms energy: -250.287209 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -717.802880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.802880 (E_RNA) where: Base-Base interactions energy: -486.693 where: short stacking energy: -216.047 Base-Backbone interact. energy: 0.633 local terms energy: -231.743224 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -622.909817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.909817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.909817 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.317 local terms energy: -225.419921 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -432.507419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.507419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.507419 (E_RNA) where: Base-Base interactions energy: -236.096 where: short stacking energy: -117.636 Base-Backbone interact. energy: -2.583 local terms energy: -193.828452 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -397.918559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.918559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.918559 (E_RNA) where: Base-Base interactions energy: -215.572 where: short stacking energy: -123.555 Base-Backbone interact. energy: 3.193 local terms energy: -185.538665 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -10.401 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -278.575737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.575737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.575737 (E_RNA) where: Base-Base interactions energy: -123.346 where: short stacking energy: -76.186 Base-Backbone interact. energy: 12.615 local terms energy: -167.844614 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -972.531684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.531684 (E_RNA) where: Base-Base interactions energy: -682.399 where: short stacking energy: -281.591 Base-Backbone interact. energy: 0.380 local terms energy: -290.513124 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -79.824 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -974.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.232186 (E_RNA) where: Base-Base interactions energy: -671.672 where: short stacking energy: -274.581 Base-Backbone interact. energy: -1.093 local terms energy: -301.466620 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -933.767868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.767868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.767868 (E_RNA) where: Base-Base interactions energy: -635.667 where: short stacking energy: -269.713 Base-Backbone interact. energy: 7.491 local terms energy: -305.591412 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -79.895 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -877.583716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.583716 (E_RNA) where: Base-Base interactions energy: -583.878 where: short stacking energy: -277.237 Base-Backbone interact. energy: -0.915 local terms energy: -292.791079 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -91.531 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -839.688324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.688324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.688324 (E_RNA) where: Base-Base interactions energy: -560.675 where: short stacking energy: -241.310 Base-Backbone interact. energy: 0.413 local terms energy: -279.426129 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -715.323526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.323526 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -200.314 Base-Backbone interact. energy: -2.077 local terms energy: -272.298808 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -55.835 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -611.362699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362699 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -168.871 Base-Backbone interact. energy: -1.842 local terms energy: -210.482140 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -414.770477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770477 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -92.691 Base-Backbone interact. energy: 2.036 local terms energy: -178.031956 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.617 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -401.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.023435 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -116.126 Base-Backbone interact. energy: 2.239 local terms energy: -175.293805 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -246.302773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.302773 (E_RNA) where: Base-Base interactions energy: -75.618 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.637 local terms energy: -170.047520 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1001.412501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.412501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.412501 (E_RNA) where: Base-Base interactions energy: -687.316 where: short stacking energy: -264.690 Base-Backbone interact. energy: -2.556 local terms energy: -311.540942 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -78.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -953.492090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.492090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.492090 (E_RNA) where: Base-Base interactions energy: -656.321 where: short stacking energy: -268.851 Base-Backbone interact. energy: -1.489 local terms energy: -295.682001 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -950.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.475297 (E_RNA) where: Base-Base interactions energy: -663.271 where: short stacking energy: -272.671 Base-Backbone interact. energy: 4.583 local terms energy: -291.787068 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -75.732 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -881.450887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.450887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.450887 (E_RNA) where: Base-Base interactions energy: -597.390 where: short stacking energy: -269.152 Base-Backbone interact. energy: -0.413 local terms energy: -283.647680 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -88.378 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -837.942342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.942342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.942342 (E_RNA) where: Base-Base interactions energy: -548.597 where: short stacking energy: -245.722 Base-Backbone interact. energy: -0.365 local terms energy: -288.981248 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -682.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685282 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -195.596 Base-Backbone interact. energy: -0.298 local terms energy: -232.633071 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -574.982468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982468 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -172.133 Base-Backbone interact. energy: 1.020 local terms energy: -210.236189 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -39.916 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -421.800969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.800969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.800969 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -113.246 Base-Backbone interact. energy: -3.029 local terms energy: -168.035266 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -401.864434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.864434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.864434 (E_RNA) where: Base-Base interactions energy: -206.475 where: short stacking energy: -106.111 Base-Backbone interact. energy: 1.429 local terms energy: -196.817976 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -251.200642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.200642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.200642 (E_RNA) where: Base-Base interactions energy: -73.273 where: short stacking energy: -71.804 Base-Backbone interact. energy: 1.533 local terms energy: -179.459902 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1011.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.592001 (E_RNA) where: Base-Base interactions energy: -718.441 where: short stacking energy: -278.691 Base-Backbone interact. energy: -3.210 local terms energy: -289.940955 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -75.353 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -980.303805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.303805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.303805 (E_RNA) where: Base-Base interactions energy: -678.061 where: short stacking energy: -285.311 Base-Backbone interact. energy: -0.153 local terms energy: -302.089386 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -907.066182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.066182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.066182 (E_RNA) where: Base-Base interactions energy: -618.240 where: short stacking energy: -255.438 Base-Backbone interact. energy: -0.087 local terms energy: -288.739645 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -878.839207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.839207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.839207 (E_RNA) where: Base-Base interactions energy: -583.704 where: short stacking energy: -256.456 Base-Backbone interact. energy: -0.488 local terms energy: -294.647159 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -840.909951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.909951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.909951 (E_RNA) where: Base-Base interactions energy: -547.264 where: short stacking energy: -238.332 Base-Backbone interact. energy: -0.774 local terms energy: -292.871999 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -684.444693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.444693 (E_RNA) where: Base-Base interactions energy: -458.821 where: short stacking energy: -185.237 Base-Backbone interact. energy: -2.053 local terms energy: -223.569958 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -56.445 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -595.900472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900472 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.277 local terms energy: -229.843392 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -410.826242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.826242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.826242 (E_RNA) where: Base-Base interactions energy: -220.732 where: short stacking energy: -122.506 Base-Backbone interact. energy: -1.475 local terms energy: -188.619214 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -398.758836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758836 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -109.561 Base-Backbone interact. energy: 0.282 local terms energy: -200.887098 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -236.356480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.356480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.356480 (E_RNA) where: Base-Base interactions energy: -91.034 where: short stacking energy: -60.654 Base-Backbone interact. energy: -1.712 local terms energy: -143.610408 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: 11.191 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1004.211437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.211437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.211437 (E_RNA) where: Base-Base interactions energy: -720.847 where: short stacking energy: -288.996 Base-Backbone interact. energy: -3.417 local terms energy: -279.947309 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -76.118 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -936.652336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.652336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.652336 (E_RNA) where: Base-Base interactions energy: -637.663 where: short stacking energy: -255.952 Base-Backbone interact. energy: -0.245 local terms energy: -298.745202 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -925.118785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.118785 (E_RNA) where: Base-Base interactions energy: -620.291 where: short stacking energy: -280.358 Base-Backbone interact. energy: -0.303 local terms energy: -304.524294 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -889.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.335597 (E_RNA) where: Base-Base interactions energy: -601.569 where: short stacking energy: -255.574 Base-Backbone interact. energy: 1.820 local terms energy: -289.586161 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -845.998592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.998592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.998592 (E_RNA) where: Base-Base interactions energy: -552.988 where: short stacking energy: -236.198 Base-Backbone interact. energy: 0.475 local terms energy: -293.485421 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -704.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.635079 (E_RNA) where: Base-Base interactions energy: -450.291 where: short stacking energy: -184.326 Base-Backbone interact. energy: 0.178 local terms energy: -254.522261 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -577.074159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074159 (E_RNA) where: Base-Base interactions energy: -350.030 where: short stacking energy: -152.361 Base-Backbone interact. energy: 0.032 local terms energy: -227.075900 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -429.852990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.852990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.852990 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -120.927 Base-Backbone interact. energy: -1.548 local terms energy: -178.435405 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -409.946212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.946212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946212 (E_RNA) where: Base-Base interactions energy: -223.492 where: short stacking energy: -127.170 Base-Backbone interact. energy: -1.412 local terms energy: -185.042233 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -226.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.418775 (E_RNA) where: Base-Base interactions energy: -82.128 where: short stacking energy: -69.262 Base-Backbone interact. energy: 3.754 local terms energy: -148.044211 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: 6.740 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1009.089135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.089135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.089135 (E_RNA) where: Base-Base interactions energy: -691.985 where: short stacking energy: -271.781 Base-Backbone interact. energy: -2.217 local terms energy: -314.886711 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -929.342796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.342796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.342796 (E_RNA) where: Base-Base interactions energy: -633.449 where: short stacking energy: -302.820 Base-Backbone interact. energy: -0.714 local terms energy: -295.179633 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -914.809429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.809429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.809429 (E_RNA) where: Base-Base interactions energy: -636.849 where: short stacking energy: -261.885 Base-Backbone interact. energy: 1.053 local terms energy: -279.012980 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -876.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.887692 (E_RNA) where: Base-Base interactions energy: -606.781 where: short stacking energy: -261.282 Base-Backbone interact. energy: 1.899 local terms energy: -272.005524 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -66.328 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -831.282131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.282131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.282131 (E_RNA) where: Base-Base interactions energy: -551.101 where: short stacking energy: -249.798 Base-Backbone interact. energy: -1.314 local terms energy: -278.867671 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -704.746363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.746363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.746363 (E_RNA) where: Base-Base interactions energy: -470.405 where: short stacking energy: -205.084 Base-Backbone interact. energy: 2.065 local terms energy: -236.406323 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -593.792473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792473 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -158.807 Base-Backbone interact. energy: 0.379 local terms energy: -222.444798 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -412.988715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.988715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988715 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.089 local terms energy: -194.848122 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -358.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.259300 (E_RNA) where: Base-Base interactions energy: -187.608 where: short stacking energy: -88.539 Base-Backbone interact. energy: 0.770 local terms energy: -171.421455 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -246.651167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.651167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.651167 (E_RNA) where: Base-Base interactions energy: -95.109 where: short stacking energy: -67.717 Base-Backbone interact. energy: -1.598 local terms energy: -149.944922 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -996.453877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.453877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.453877 (E_RNA) where: Base-Base interactions energy: -702.155 where: short stacking energy: -268.101 Base-Backbone interact. energy: -0.135 local terms energy: -294.163466 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -949.046509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.046509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.046509 (E_RNA) where: Base-Base interactions energy: -640.477 where: short stacking energy: -291.790 Base-Backbone interact. energy: -2.188 local terms energy: -306.381273 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -93.304 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -916.068301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.068301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.068301 (E_RNA) where: Base-Base interactions energy: -638.217 where: short stacking energy: -255.405 Base-Backbone interact. energy: -0.772 local terms energy: -277.079339 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -67.203 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -876.058402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.058402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.058402 (E_RNA) where: Base-Base interactions energy: -594.228 where: short stacking energy: -237.991 Base-Backbone interact. energy: 0.094 local terms energy: -281.924360 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -818.365546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.365546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.365546 (E_RNA) where: Base-Base interactions energy: -562.790 where: short stacking energy: -261.638 Base-Backbone interact. energy: -0.590 local terms energy: -254.985486 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -708.120406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.120406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120406 (E_RNA) where: Base-Base interactions energy: -453.329 where: short stacking energy: -190.870 Base-Backbone interact. energy: -0.637 local terms energy: -254.154196 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -541.444696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444696 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -155.098 Base-Backbone interact. energy: -1.325 local terms energy: -206.921134 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -400.409533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.409533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.409533 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -114.374 Base-Backbone interact. energy: 1.791 local terms energy: -164.228524 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -6.830 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -364.210653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.210653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210653 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -100.881 Base-Backbone interact. energy: 3.100 local terms energy: -170.532913 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -3.568 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -257.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.240308 (E_RNA) where: Base-Base interactions energy: -94.256 where: short stacking energy: -79.217 Base-Backbone interact. energy: 0.628 local terms energy: -163.612179 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -24.340 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1012.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.499887 (E_RNA) where: Base-Base interactions energy: -696.768 where: short stacking energy: -276.051 Base-Backbone interact. energy: -1.557 local terms energy: -314.174675 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -86.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -920.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.647179 (E_RNA) where: Base-Base interactions energy: -633.069 where: short stacking energy: -262.526 Base-Backbone interact. energy: -0.589 local terms energy: -286.989156 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -84.487 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -914.829785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.829785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.829785 (E_RNA) where: Base-Base interactions energy: -627.773 where: short stacking energy: -266.094 Base-Backbone interact. energy: -0.946 local terms energy: -286.110736 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -842.583259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.583259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.583259 (E_RNA) where: Base-Base interactions energy: -561.686 where: short stacking energy: -257.901 Base-Backbone interact. energy: -0.804 local terms energy: -280.092949 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -74.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -837.111472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.111472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.111472 (E_RNA) where: Base-Base interactions energy: -580.434 where: short stacking energy: -244.718 Base-Backbone interact. energy: 6.243 local terms energy: -262.921156 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -727.578999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.578999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.578999 (E_RNA) where: Base-Base interactions energy: -501.180 where: short stacking energy: -187.544 Base-Backbone interact. energy: -0.268 local terms energy: -226.131653 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -566.961578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961578 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.260 local terms energy: -219.312684 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -409.091626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.091626 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -146.835 Base-Backbone interact. energy: 1.114 local terms energy: -174.175620 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -382.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674894 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -109.935 Base-Backbone interact. energy: -1.733 local terms energy: -178.372397 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -231.759639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.759639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759639 (E_RNA) where: Base-Base interactions energy: -82.804 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.716 local terms energy: -148.239792 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: 8.046 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1009.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.684231 (E_RNA) where: Base-Base interactions energy: -693.006 where: short stacking energy: -270.994 Base-Backbone interact. energy: -3.025 local terms energy: -313.653351 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -914.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.548561 (E_RNA) where: Base-Base interactions energy: -631.910 where: short stacking energy: -254.761 Base-Backbone interact. energy: -0.476 local terms energy: -282.162378 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -71.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -901.365218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.365218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.365218 (E_RNA) where: Base-Base interactions energy: -600.085 where: short stacking energy: -280.475 Base-Backbone interact. energy: -1.305 local terms energy: -299.974630 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -88.776 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -824.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.701685 (E_RNA) where: Base-Base interactions energy: -545.837 where: short stacking energy: -259.246 Base-Backbone interact. energy: -0.238 local terms energy: -278.626871 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -831.376671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.376671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.376671 (E_RNA) where: Base-Base interactions energy: -573.850 where: short stacking energy: -249.735 Base-Backbone interact. energy: 3.021 local terms energy: -260.548069 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -730.809170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.809170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.809170 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -210.895 Base-Backbone interact. energy: 1.539 local terms energy: -236.576282 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -584.960625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960625 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.434 local terms energy: -206.243465 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -429.046307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.046307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.046307 (E_RNA) where: Base-Base interactions energy: -239.362 where: short stacking energy: -127.866 Base-Backbone interact. energy: 0.069 local terms energy: -189.752886 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -392.864832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.864832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.864832 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -115.331 Base-Backbone interact. energy: -1.164 local terms energy: -177.426937 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -218.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225165 (E_RNA) where: Base-Base interactions energy: -81.060 where: short stacking energy: -71.757 Base-Backbone interact. energy: 4.458 local terms energy: -141.623368 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -988.970003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.970003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.970003 (E_RNA) where: Base-Base interactions energy: -692.234 where: short stacking energy: -277.704 Base-Backbone interact. energy: -1.486 local terms energy: -295.250025 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -953.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.598221 (E_RNA) where: Base-Base interactions energy: -642.517 where: short stacking energy: -283.746 Base-Backbone interact. energy: -2.772 local terms energy: -308.309336 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -923.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.451288 (E_RNA) where: Base-Base interactions energy: -605.405 where: short stacking energy: -289.427 Base-Backbone interact. energy: -0.868 local terms energy: -317.178828 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -91.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -889.138980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.138980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.138980 (E_RNA) where: Base-Base interactions energy: -625.818 where: short stacking energy: -264.958 Base-Backbone interact. energy: 4.609 local terms energy: -267.930694 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -841.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.749261 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -242.337 Base-Backbone interact. energy: -0.652 local terms energy: -265.249283 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -69.973 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -720.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.553037 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -205.860 Base-Backbone interact. energy: 0.481 local terms energy: -257.681173 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -603.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753417 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.891 local terms energy: -224.982168 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -382.350586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350586 (E_RNA) where: Base-Base interactions energy: -202.161 where: short stacking energy: -101.110 Base-Backbone interact. energy: -1.762 local terms energy: -178.428336 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -360.586142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586142 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.876 local terms energy: -177.452071 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -241.888316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.888316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.888316 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.926 local terms energy: -150.322554 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -987.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.561359 (E_RNA) where: Base-Base interactions energy: -701.558 where: short stacking energy: -261.297 Base-Backbone interact. energy: -2.264 local terms energy: -283.740142 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -946.727833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.727833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.727833 (E_RNA) where: Base-Base interactions energy: -651.727 where: short stacking energy: -264.177 Base-Backbone interact. energy: 0.871 local terms energy: -295.872241 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -918.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.710286 (E_RNA) where: Base-Base interactions energy: -626.964 where: short stacking energy: -283.373 Base-Backbone interact. energy: -1.328 local terms energy: -290.418352 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -90.465 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -866.316283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.316283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.316283 (E_RNA) where: Base-Base interactions energy: -587.077 where: short stacking energy: -258.263 Base-Backbone interact. energy: -0.799 local terms energy: -278.441040 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -77.422 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -826.554716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.554716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.554716 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -249.168 Base-Backbone interact. energy: 0.595 local terms energy: -291.531573 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -77.564 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -721.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.112530 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -202.783 Base-Backbone interact. energy: -0.798 local terms energy: -237.119187 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -57.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -580.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788076 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -153.599 Base-Backbone interact. energy: 2.391 local terms energy: -223.361216 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -36.577 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -386.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132163 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.526 local terms energy: -176.763920 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -387.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.816573 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.724 local terms energy: -163.131721 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -240.152241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.152241 (E_RNA) where: Base-Base interactions energy: -81.154 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.080 local terms energy: -158.918470 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: 6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -996.105064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.105064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.105064 (E_RNA) where: Base-Base interactions energy: -692.559 where: short stacking energy: -272.089 Base-Backbone interact. energy: -1.620 local terms energy: -301.926164 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -938.561157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.561157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.561157 (E_RNA) where: Base-Base interactions energy: -614.852 where: short stacking energy: -271.333 Base-Backbone interact. energy: -1.218 local terms energy: -322.491269 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -85.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -918.090963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.090963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.090963 (E_RNA) where: Base-Base interactions energy: -621.209 where: short stacking energy: -257.024 Base-Backbone interact. energy: -0.626 local terms energy: -296.255923 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -73.927 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -860.621784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.621784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.621784 (E_RNA) where: Base-Base interactions energy: -581.296 where: short stacking energy: -270.625 Base-Backbone interact. energy: -0.968 local terms energy: -278.358426 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -833.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.154651 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -243.110 Base-Backbone interact. energy: 0.064 local terms energy: -271.691204 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -724.976596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.976596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.976596 (E_RNA) where: Base-Base interactions energy: -467.434 where: short stacking energy: -201.282 Base-Backbone interact. energy: -1.181 local terms energy: -256.361967 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -594.468259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468259 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -166.061 Base-Backbone interact. energy: 4.240 local terms energy: -231.272576 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -419.095644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095644 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -126.297 Base-Backbone interact. energy: -1.147 local terms energy: -193.276994 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -27.077 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -364.971760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.971760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.971760 (E_RNA) where: Base-Base interactions energy: -178.942 where: short stacking energy: -108.471 Base-Backbone interact. energy: -1.391 local terms energy: -184.638939 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -12.648 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -236.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127566 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -72.675 Base-Backbone interact. energy: 4.832 local terms energy: -151.444477 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -995.322113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.322113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.322113 (E_RNA) where: Base-Base interactions energy: -685.343 where: short stacking energy: -268.608 Base-Backbone interact. energy: 0.461 local terms energy: -310.439990 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -81.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -938.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.147901 (E_RNA) where: Base-Base interactions energy: -638.519 where: short stacking energy: -271.412 Base-Backbone interact. energy: 0.584 local terms energy: -300.213568 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -936.495754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.495754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.495754 (E_RNA) where: Base-Base interactions energy: -634.464 where: short stacking energy: -295.102 Base-Backbone interact. energy: -0.298 local terms energy: -301.733930 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -850.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.170729 (E_RNA) where: Base-Base interactions energy: -544.159 where: short stacking energy: -284.977 Base-Backbone interact. energy: -0.406 local terms energy: -305.606511 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -82.556 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -844.771748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.771748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771748 (E_RNA) where: Base-Base interactions energy: -593.336 where: short stacking energy: -242.018 Base-Backbone interact. energy: -0.692 local terms energy: -250.744053 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -735.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.289422 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -207.155 Base-Backbone interact. energy: 2.107 local terms energy: -236.935068 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -52.034 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -629.700782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.700782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.700782 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -174.518 Base-Backbone interact. energy: -2.424 local terms energy: -223.215329 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -422.372315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.372315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.372315 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.574 local terms energy: -186.438642 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -419.283069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.283069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283069 (E_RNA) where: Base-Base interactions energy: -259.885 where: short stacking energy: -136.115 Base-Backbone interact. energy: 1.563 local terms energy: -160.961350 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -225.847170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.847170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.847170 (E_RNA) where: Base-Base interactions energy: -81.245 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.285 local terms energy: -144.316932 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: 6.382 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1005.709957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.709957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.709957 (E_RNA) where: Base-Base interactions energy: -690.630 where: short stacking energy: -274.306 Base-Backbone interact. energy: -1.099 local terms energy: -313.980938 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -84.002 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -972.948214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.948214 (E_RNA) where: Base-Base interactions energy: -646.152 where: short stacking energy: -289.333 Base-Backbone interact. energy: -0.832 local terms energy: -325.964325 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -92.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -920.733268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.733268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.733268 (E_RNA) where: Base-Base interactions energy: -624.086 where: short stacking energy: -265.041 Base-Backbone interact. energy: -0.483 local terms energy: -296.164123 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -74.755 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -897.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.477567 (E_RNA) where: Base-Base interactions energy: -623.270 where: short stacking energy: -262.151 Base-Backbone interact. energy: -0.167 local terms energy: -274.041175 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -87.705 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -813.188221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.188221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.188221 (E_RNA) where: Base-Base interactions energy: -536.039 where: short stacking energy: -239.891 Base-Backbone interact. energy: -0.696 local terms energy: -276.453851 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -79.862 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -740.282455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.282455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.282455 (E_RNA) where: Base-Base interactions energy: -489.083 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.063 local terms energy: -251.137084 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -638.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.607476 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -173.338 Base-Backbone interact. energy: -2.942 local terms energy: -222.441601 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -441.446347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.446347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.446347 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -135.475 Base-Backbone interact. energy: 0.695 local terms energy: -203.013063 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -30.867 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -361.679275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.679275 (E_RNA) where: Base-Base interactions energy: -201.282 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.183 local terms energy: -160.213652 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -257.750591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.750591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.750591 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -65.526 Base-Backbone interact. energy: 1.714 local terms energy: -160.254898 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -27.226 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1008.354848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.354848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.354848 (E_RNA) where: Base-Base interactions energy: -717.789 where: short stacking energy: -272.093 Base-Backbone interact. energy: -1.139 local terms energy: -289.427568 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -942.317281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.317281 (E_RNA) where: Base-Base interactions energy: -626.503 where: short stacking energy: -269.169 Base-Backbone interact. energy: -1.141 local terms energy: -314.673085 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -88.512 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -919.962744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.962744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.962744 (E_RNA) where: Base-Base interactions energy: -623.193 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.495 local terms energy: -296.274482 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -75.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -871.551525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.551525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.551525 (E_RNA) where: Base-Base interactions energy: -590.301 where: short stacking energy: -227.581 Base-Backbone interact. energy: -1.908 local terms energy: -279.342115 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -64.452 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -833.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.069958 (E_RNA) where: Base-Base interactions energy: -552.351 where: short stacking energy: -250.706 Base-Backbone interact. energy: -1.873 local terms energy: -278.846744 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -736.430139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.430139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.430139 (E_RNA) where: Base-Base interactions energy: -508.776 where: short stacking energy: -195.746 Base-Backbone interact. energy: -2.833 local terms energy: -224.821346 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -616.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.881111 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.505 local terms energy: -231.123469 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -442.855562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855562 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -120.558 Base-Backbone interact. energy: 0.394 local terms energy: -174.832069 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -8.981 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -410.854091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.854091 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -118.138 Base-Backbone interact. energy: -2.837 local terms energy: -166.799589 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -249.689077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.689077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.689077 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -82.564 Base-Backbone interact. energy: 0.002 local terms energy: -165.912529 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -983.942029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.942029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.942029 (E_RNA) where: Base-Base interactions energy: -676.252 where: short stacking energy: -268.761 Base-Backbone interact. energy: -1.519 local terms energy: -306.170977 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -78.632 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -940.732061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.732061 (E_RNA) where: Base-Base interactions energy: -647.455 where: short stacking energy: -269.339 Base-Backbone interact. energy: -0.983 local terms energy: -292.294004 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -79.725 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -915.019515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.019515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.019515 (E_RNA) where: Base-Base interactions energy: -615.163 where: short stacking energy: -292.750 Base-Backbone interact. energy: -0.572 local terms energy: -299.284703 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -856.667474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.667474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.667474 (E_RNA) where: Base-Base interactions energy: -587.532 where: short stacking energy: -239.273 Base-Backbone interact. energy: -1.233 local terms energy: -267.902019 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -62.035 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -838.339718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.339718 (E_RNA) where: Base-Base interactions energy: -560.494 where: short stacking energy: -260.591 Base-Backbone interact. energy: 0.072 local terms energy: -277.918568 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -750.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.352190 (E_RNA) where: Base-Base interactions energy: -507.295 where: short stacking energy: -202.966 Base-Backbone interact. energy: -0.130 local terms energy: -242.927677 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -54.954 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -617.046681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046681 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.894 local terms energy: -237.748529 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -42.601 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -511.321568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321568 (E_RNA) where: Base-Base interactions energy: -317.282 where: short stacking energy: -148.562 Base-Backbone interact. energy: 4.364 local terms energy: -198.403529 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -388.495787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495787 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.481 local terms energy: -186.536366 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -31.921 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -251.756172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.756172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.756172 (E_RNA) where: Base-Base interactions energy: -99.055 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.831 local terms energy: -151.870333 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -3.648 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -950.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.610482 (E_RNA) where: Base-Base interactions energy: -650.155 where: short stacking energy: -291.333 Base-Backbone interact. energy: -0.246 local terms energy: -300.209139 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -84.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -966.633786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.633786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.633786 (E_RNA) where: Base-Base interactions energy: -680.316 where: short stacking energy: -262.127 Base-Backbone interact. energy: -1.174 local terms energy: -285.143879 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -78.774 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: 384 Temperature: 1.000000 Total energy: -921.863433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.863433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.863433 (E_RNA) where: Base-Base interactions energy: -618.942 where: short stacking energy: -287.183 Base-Backbone interact. energy: -0.629 local terms energy: -302.292714 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -91.484 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -862.990267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.990267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.990267 (E_RNA) where: Base-Base interactions energy: -585.524 where: short stacking energy: -234.152 Base-Backbone interact. energy: 0.475 local terms energy: -277.940744 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -853.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.658292 (E_RNA) where: Base-Base interactions energy: -570.046 where: short stacking energy: -268.375 Base-Backbone interact. energy: 3.757 local terms energy: -287.369210 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -712.129729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.129729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.129729 (E_RNA) where: Base-Base interactions energy: -489.948 where: short stacking energy: -198.458 Base-Backbone interact. energy: 1.651 local terms energy: -223.832593 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -44.169 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: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -663.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629326 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.149 local terms energy: -246.045286 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -42.648 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -529.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827047 (E_RNA) where: Base-Base interactions energy: -317.266 where: short stacking energy: -151.030 Base-Backbone interact. energy: -1.023 local terms energy: -211.537427 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -25.318 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -387.831781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.831781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.831781 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.520 local terms energy: -197.954723 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -241.654945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.654945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.654945 (E_RNA) where: Base-Base interactions energy: -96.398 where: short stacking energy: -67.821 Base-Backbone interact. energy: -1.230 local terms energy: -144.026388 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: 4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -976.575606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.575606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.575606 (E_RNA) where: Base-Base interactions energy: -680.523 where: short stacking energy: -287.893 Base-Backbone interact. energy: -0.208 local terms energy: -295.844540 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -961.918558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.918558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.918558 (E_RNA) where: Base-Base interactions energy: -667.987 where: short stacking energy: -268.089 Base-Backbone interact. energy: -2.840 local terms energy: -291.091073 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -908.264653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.264653 (E_RNA) where: Base-Base interactions energy: -614.888 where: short stacking energy: -278.898 Base-Backbone interact. energy: -0.668 local terms energy: -292.708217 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -84.152 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -898.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.503858 (E_RNA) where: Base-Base interactions energy: -627.281 where: short stacking energy: -251.353 Base-Backbone interact. energy: -1.720 local terms energy: -269.502165 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -847.913006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.913006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.913006 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -265.924 Base-Backbone interact. energy: -0.808 local terms energy: -279.740797 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -84.370 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -708.645569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.645569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.645569 (E_RNA) where: Base-Base interactions energy: -495.620 where: short stacking energy: -192.039 Base-Backbone interact. energy: -0.501 local terms energy: -212.524692 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -628.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.444575 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -168.377 Base-Backbone interact. energy: 0.926 local terms energy: -242.519613 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -521.160167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.160167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160167 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -129.849 Base-Backbone interact. energy: -1.760 local terms energy: -205.305328 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -402.680682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.680682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.680682 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -118.657 Base-Backbone interact. energy: 0.083 local terms energy: -195.263668 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -237.130096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.130096 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -80.615 Base-Backbone interact. energy: -1.448 local terms energy: -140.283140 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -966.784620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.784620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.784620 (E_RNA) where: Base-Base interactions energy: -663.392 where: short stacking energy: -282.866 Base-Backbone interact. energy: -0.212 local terms energy: -303.179981 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -967.790602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.790602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.790602 (E_RNA) where: Base-Base interactions energy: -674.778 where: short stacking energy: -279.247 Base-Backbone interact. energy: -0.621 local terms energy: -292.392098 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -895.393270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.393270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.393270 (E_RNA) where: Base-Base interactions energy: -602.187 where: short stacking energy: -256.508 Base-Backbone interact. energy: -1.461 local terms energy: -291.745863 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -79.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -905.949203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.949203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.949203 (E_RNA) where: Base-Base interactions energy: -617.386 where: short stacking energy: -280.394 Base-Backbone interact. energy: -1.000 local terms energy: -287.563165 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -91.333 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -824.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.982454 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -246.691 Base-Backbone interact. energy: -1.130 local terms energy: -279.420475 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -678.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.134164 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -182.747 Base-Backbone interact. energy: -0.884 local terms energy: -245.962310 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -47.442 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -610.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.898170 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -192.753 Base-Backbone interact. energy: 0.314 local terms energy: -214.251669 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -44.843 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: 386 Temperature: 1.250000 Total energy: -558.631866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631866 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -156.196 Base-Backbone interact. energy: 0.705 local terms energy: -201.737894 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -26.374 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -376.859237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859237 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -99.842 Base-Backbone interact. energy: 0.458 local terms energy: -188.769864 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -254.619078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.619078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.619078 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.575 local terms energy: -176.699872 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -953.171225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.171225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.171225 (E_RNA) where: Base-Base interactions energy: -660.405 where: short stacking energy: -281.542 Base-Backbone interact. energy: -1.480 local terms energy: -291.286840 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -955.712679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.712679 (E_RNA) where: Base-Base interactions energy: -662.679 where: short stacking energy: -265.562 Base-Backbone interact. energy: -2.923 local terms energy: -290.110639 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -74.977 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: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -895.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.915580 (E_RNA) where: Base-Base interactions energy: -627.536 where: short stacking energy: -252.541 Base-Backbone interact. energy: 0.001 local terms energy: -268.379855 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -67.400 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -885.795449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.795449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.795449 (E_RNA) where: Base-Base interactions energy: -597.051 where: short stacking energy: -280.030 Base-Backbone interact. energy: -0.077 local terms energy: -288.668119 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -83.915 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -847.843813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.843813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.843813 (E_RNA) where: Base-Base interactions energy: -572.708 where: short stacking energy: -269.644 Base-Backbone interact. energy: 8.391 local terms energy: -283.527081 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -74.507 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -696.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.114000 (E_RNA) where: Base-Base interactions energy: -480.008 where: short stacking energy: -214.655 Base-Backbone interact. energy: 1.142 local terms energy: -217.248647 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -664.872823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.872823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.872823 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -184.024 Base-Backbone interact. energy: 0.488 local terms energy: -236.018097 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -563.984887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984887 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -180.307 Base-Backbone interact. energy: 0.639 local terms energy: -200.214686 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -25.793 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -406.911296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.911296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.911296 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -126.425 Base-Backbone interact. energy: -1.342 local terms energy: -180.925180 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -17.964 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -237.236006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.236006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236006 (E_RNA) where: Base-Base interactions energy: -81.298 where: short stacking energy: -78.014 Base-Backbone interact. energy: 2.798 local terms energy: -158.736373 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -987.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.455418 (E_RNA) where: Base-Base interactions energy: -678.296 where: short stacking energy: -271.014 Base-Backbone interact. energy: -3.518 local terms energy: -305.641426 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -77.384 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -939.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.231494 (E_RNA) where: Base-Base interactions energy: -630.102 where: short stacking energy: -280.215 Base-Backbone interact. energy: -1.041 local terms energy: -308.088492 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -74.171 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -912.035752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.035752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.035752 (E_RNA) where: Base-Base interactions energy: -625.767 where: short stacking energy: -281.259 Base-Backbone interact. energy: -0.780 local terms energy: -285.489104 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -860.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.146931 (E_RNA) where: Base-Base interactions energy: -594.248 where: short stacking energy: -240.858 Base-Backbone interact. energy: -1.086 local terms energy: -264.813411 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -67.084 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -856.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.905002 (E_RNA) where: Base-Base interactions energy: -566.727 where: short stacking energy: -253.679 Base-Backbone interact. energy: -1.332 local terms energy: -288.845737 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -712.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.189695 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -200.349 Base-Backbone interact. energy: -0.761 local terms energy: -267.011541 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -51.120 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: 388 Temperature: 1.200000 Total energy: -597.623957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623957 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -165.718 Base-Backbone interact. energy: -1.856 local terms energy: -215.534540 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -611.135938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135938 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -178.147 Base-Backbone interact. energy: -1.234 local terms energy: -210.774988 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -39.159 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -389.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.347642 (E_RNA) where: Base-Base interactions energy: -206.461 where: short stacking energy: -89.769 Base-Backbone interact. energy: -1.237 local terms energy: -181.649495 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -248.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.481438 (E_RNA) where: Base-Base interactions energy: -83.502 where: short stacking energy: -59.084 Base-Backbone interact. energy: -3.277 local terms energy: -161.702899 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: 8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1006.675063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.675063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.675063 (E_RNA) where: Base-Base interactions energy: -707.940 where: short stacking energy: -285.081 Base-Backbone interact. energy: 0.988 local terms energy: -299.722511 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -960.811297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.811297 (E_RNA) where: Base-Base interactions energy: -633.432 where: short stacking energy: -288.329 Base-Backbone interact. energy: -0.238 local terms energy: -327.140940 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -93.769 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -913.043270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.043270 (E_RNA) where: Base-Base interactions energy: -622.493 where: short stacking energy: -240.418 Base-Backbone interact. energy: -0.247 local terms energy: -290.303638 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -868.480676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.480676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.480676 (E_RNA) where: Base-Base interactions energy: -583.443 where: short stacking energy: -272.564 Base-Backbone interact. energy: -1.834 local terms energy: -283.203252 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -84.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -855.272951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.272951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.272951 (E_RNA) where: Base-Base interactions energy: -592.044 where: short stacking energy: -230.249 Base-Backbone interact. energy: -2.254 local terms energy: -260.974669 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -65.374 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -745.659682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.659682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.659682 (E_RNA) where: Base-Base interactions energy: -481.421 where: short stacking energy: -207.945 Base-Backbone interact. energy: 3.354 local terms energy: -267.593401 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -599.105622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105622 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -159.442 Base-Backbone interact. energy: 0.872 local terms energy: -215.010625 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -573.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988507 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.917 local terms energy: -217.567822 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -410.970057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.970057 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -113.828 Base-Backbone interact. energy: -1.573 local terms energy: -170.737903 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -245.270952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270952 (E_RNA) where: Base-Base interactions energy: -91.141 where: short stacking energy: -63.303 Base-Backbone interact. energy: 2.942 local terms energy: -157.071815 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -997.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.493410 (E_RNA) where: Base-Base interactions energy: -695.557 where: short stacking energy: -282.748 Base-Backbone interact. energy: -2.688 local terms energy: -299.248319 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -77.926 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -963.572139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.572139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.572139 (E_RNA) where: Base-Base interactions energy: -640.574 where: short stacking energy: -284.316 Base-Backbone interact. energy: -1.246 local terms energy: -321.752294 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -91.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -926.066941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.066941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.066941 (E_RNA) where: Base-Base interactions energy: -649.652 where: short stacking energy: -264.261 Base-Backbone interact. energy: -0.517 local terms energy: -275.898288 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -74.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -852.182220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.182220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.182220 (E_RNA) where: Base-Base interactions energy: -567.868 where: short stacking energy: -251.264 Base-Backbone interact. energy: 3.177 local terms energy: -287.491984 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -822.276373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.276373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.276373 (E_RNA) where: Base-Base interactions energy: -544.933 where: short stacking energy: -222.920 Base-Backbone interact. energy: -1.405 local terms energy: -275.938942 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -721.474701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.474701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.474701 (E_RNA) where: Base-Base interactions energy: -465.587 where: short stacking energy: -200.298 Base-Backbone interact. energy: 0.085 local terms energy: -255.972688 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -593.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783608 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.841 local terms energy: -214.838463 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -591.926507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926507 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.568 local terms energy: -241.313004 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -381.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511976 (E_RNA) where: Base-Base interactions energy: -176.264 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.574 local terms energy: -204.674001 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -252.814239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.814239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.814239 (E_RNA) where: Base-Base interactions energy: -91.164 where: short stacking energy: -79.925 Base-Backbone interact. energy: 0.970 local terms energy: -162.620461 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -9.046 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -986.191923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.191923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.191923 (E_RNA) where: Base-Base interactions energy: -705.601 where: short stacking energy: -269.763 Base-Backbone interact. energy: 4.139 local terms energy: -284.730175 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -77.336 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -941.202423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.202423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.202423 (E_RNA) where: Base-Base interactions energy: -633.453 where: short stacking energy: -296.062 Base-Backbone interact. energy: 0.025 local terms energy: -307.773850 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -914.526337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.526337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.526337 (E_RNA) where: Base-Base interactions energy: -614.547 where: short stacking energy: -251.827 Base-Backbone interact. energy: -1.345 local terms energy: -298.634759 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -864.626495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.626495 (E_RNA) where: Base-Base interactions energy: -577.167 where: short stacking energy: -233.247 Base-Backbone interact. energy: -2.959 local terms energy: -284.501038 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -836.066260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.066260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.066260 (E_RNA) where: Base-Base interactions energy: -560.747 where: short stacking energy: -256.355 Base-Backbone interact. energy: -0.302 local terms energy: -275.017601 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -80.531 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -716.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.812778 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -215.554 Base-Backbone interact. energy: -0.768 local terms energy: -241.641056 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -49.395 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -576.927026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927026 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -166.986 Base-Backbone interact. energy: -1.393 local terms energy: -224.859423 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -599.451662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451662 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.562 local terms energy: -205.810158 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -37.962 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -413.204608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.204608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.204608 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -124.350 Base-Backbone interact. energy: -1.139 local terms energy: -208.984388 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -264.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.682207 (E_RNA) where: Base-Base interactions energy: -125.118 where: short stacking energy: -83.985 Base-Backbone interact. energy: 0.499 local terms energy: -140.063805 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -4.350 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -997.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.985364 (E_RNA) where: Base-Base interactions energy: -710.264 where: short stacking energy: -283.992 Base-Backbone interact. energy: -3.193 local terms energy: -284.527921 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -933.622380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.622380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.622380 (E_RNA) where: Base-Base interactions energy: -627.438 where: short stacking energy: -284.923 Base-Backbone interact. energy: -1.815 local terms energy: -304.369783 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -914.818152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.818152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.818152 (E_RNA) where: Base-Base interactions energy: -622.486 where: short stacking energy: -270.678 Base-Backbone interact. energy: -0.904 local terms energy: -291.428079 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -75.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -841.986488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.986488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.986488 (E_RNA) where: Base-Base interactions energy: -558.796 where: short stacking energy: -225.447 Base-Backbone interact. energy: -1.300 local terms energy: -281.890189 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -802.858276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.858276 (E_RNA) where: Base-Base interactions energy: -530.988 where: short stacking energy: -241.391 Base-Backbone interact. energy: 3.158 local terms energy: -275.028157 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -709.846666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.846666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.846666 (E_RNA) where: Base-Base interactions energy: -466.062 where: short stacking energy: -233.790 Base-Backbone interact. energy: 1.721 local terms energy: -245.505602 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -67.981 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -611.897200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.897200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897200 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -160.925 Base-Backbone interact. energy: -1.168 local terms energy: -213.363303 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -559.855339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855339 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -144.514 Base-Backbone interact. energy: -1.308 local terms energy: -217.621890 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -435.634650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.634650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.634650 (E_RNA) where: Base-Base interactions energy: -225.809 where: short stacking energy: -132.462 Base-Backbone interact. energy: 3.424 local terms energy: -213.249798 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -239.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.239073 (E_RNA) where: Base-Base interactions energy: -80.070 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.991 local terms energy: -158.178206 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: 14.779 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -982.156119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.156119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.156119 (E_RNA) where: Base-Base interactions energy: -685.491 where: short stacking energy: -279.200 Base-Backbone interact. energy: -0.913 local terms energy: -295.752512 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -75.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -971.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.037581 (E_RNA) where: Base-Base interactions energy: -661.203 where: short stacking energy: -280.143 Base-Backbone interact. energy: -0.404 local terms energy: -309.430760 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -81.675 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -931.165582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.165582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.165582 (E_RNA) where: Base-Base interactions energy: -631.769 where: short stacking energy: -291.876 Base-Backbone interact. energy: -0.188 local terms energy: -299.208344 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -85.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -869.122216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.122216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.122216 (E_RNA) where: Base-Base interactions energy: -591.731 where: short stacking energy: -239.533 Base-Backbone interact. energy: 1.744 local terms energy: -279.134314 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -71.014 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -831.303471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.303471 (E_RNA) where: Base-Base interactions energy: -541.763 where: short stacking energy: -242.635 Base-Backbone interact. energy: -1.736 local terms energy: -287.804632 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -81.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -686.997875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.997875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.997875 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -171.413 Base-Backbone interact. energy: -1.713 local terms energy: -248.688223 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -47.135 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -624.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158995 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -178.678 Base-Backbone interact. energy: -1.031 local terms energy: -210.466169 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -38.424 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -582.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005491 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.693 local terms energy: -191.486374 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -37.659 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -409.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.678054 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -118.277 Base-Backbone interact. energy: 0.286 local terms energy: -195.537944 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -217.588643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.588643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588643 (E_RNA) where: Base-Base interactions energy: -78.878 where: short stacking energy: -72.427 Base-Backbone interact. energy: 5.179 local terms energy: -143.890343 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -19.656 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -988.300973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.300973 (E_RNA) where: Base-Base interactions energy: -685.225 where: short stacking energy: -278.273 Base-Backbone interact. energy: -0.827 local terms energy: -302.248374 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -80.201 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -949.897121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.897121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.897121 (E_RNA) where: Base-Base interactions energy: -650.380 where: short stacking energy: -264.061 Base-Backbone interact. energy: -0.617 local terms energy: -298.900232 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -76.529 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -945.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.015439 (E_RNA) where: Base-Base interactions energy: -626.733 where: short stacking energy: -280.740 Base-Backbone interact. energy: -0.781 local terms energy: -317.501788 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -85.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -852.300530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.300530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.300530 (E_RNA) where: Base-Base interactions energy: -578.994 where: short stacking energy: -237.394 Base-Backbone interact. energy: 0.539 local terms energy: -273.845347 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -825.927466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.927466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.927466 (E_RNA) where: Base-Base interactions energy: -542.388 where: short stacking energy: -241.434 Base-Backbone interact. energy: -0.730 local terms energy: -282.809666 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -73.378 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -670.554771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.554771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.554771 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.169 local terms energy: -232.505122 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -38.776 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -607.291223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291223 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -161.950 Base-Backbone interact. energy: -1.066 local terms energy: -222.075638 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -593.019600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019600 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.868 local terms energy: -211.225257 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -29.481 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -432.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.772434 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -119.384 Base-Backbone interact. energy: -1.584 local terms energy: -177.223944 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -242.667616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667616 (E_RNA) where: Base-Base interactions energy: -79.248 where: short stacking energy: -65.388 Base-Backbone interact. energy: -2.517 local terms energy: -160.902242 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1004.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.767951 (E_RNA) where: Base-Base interactions energy: -707.888 where: short stacking energy: -290.805 Base-Backbone interact. energy: -0.621 local terms energy: -296.258432 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -957.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.425536 (E_RNA) where: Base-Base interactions energy: -658.342 where: short stacking energy: -298.722 Base-Backbone interact. energy: -0.257 local terms energy: -298.826775 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -901.755554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.755554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.755554 (E_RNA) where: Base-Base interactions energy: -625.249 where: short stacking energy: -257.028 Base-Backbone interact. energy: -0.128 local terms energy: -276.378137 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -864.419141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.419141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.419141 (E_RNA) where: Base-Base interactions energy: -594.349 where: short stacking energy: -228.172 Base-Backbone interact. energy: -0.366 local terms energy: -269.704120 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -835.531218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.531218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.531218 (E_RNA) where: Base-Base interactions energy: -572.758 where: short stacking energy: -262.348 Base-Backbone interact. energy: 0.918 local terms energy: -263.690853 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -77.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -697.269141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.269141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.269141 (E_RNA) where: Base-Base interactions energy: -455.848 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.469 local terms energy: -240.951614 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -639.975787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.975787 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -179.877 Base-Backbone interact. energy: -0.563 local terms energy: -226.579900 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -543.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316482 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.892 local terms energy: -206.812432 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -450.624851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.624851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624851 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -121.415 Base-Backbone interact. energy: 3.286 local terms energy: -189.940789 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -17.635 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -248.544358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.544358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.544358 (E_RNA) where: Base-Base interactions energy: -109.517 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.597 local terms energy: -138.430343 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1008.415966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.415966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.415966 (E_RNA) where: Base-Base interactions energy: -704.635 where: short stacking energy: -277.330 Base-Backbone interact. energy: -1.652 local terms energy: -302.128481 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -971.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.843401 (E_RNA) where: Base-Base interactions energy: -661.599 where: short stacking energy: -302.306 Base-Backbone interact. energy: 0.107 local terms energy: -310.351577 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -88.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -897.629779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.629779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.629779 (E_RNA) where: Base-Base interactions energy: -630.968 where: short stacking energy: -256.960 Base-Backbone interact. energy: -0.232 local terms energy: -266.429456 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -72.953 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -854.945862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.945862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.945862 (E_RNA) where: Base-Base interactions energy: -593.572 where: short stacking energy: -247.072 Base-Backbone interact. energy: -0.203 local terms energy: -261.170631 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -71.080 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -840.750951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.750951 (E_RNA) where: Base-Base interactions energy: -569.044 where: short stacking energy: -259.224 Base-Backbone interact. energy: -0.798 local terms energy: -270.909147 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -683.582936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.582936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.582936 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.254 local terms energy: -261.402061 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -638.230255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230255 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.783 local terms energy: -223.694498 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -37.472 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -550.925069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925069 (E_RNA) where: Base-Base interactions energy: -343.386 where: short stacking energy: -152.351 Base-Backbone interact. energy: -1.139 local terms energy: -206.400062 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -35.889 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -431.855707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.855707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.855707 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.947 local terms energy: -195.580510 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -252.482016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.482016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482016 (E_RNA) where: Base-Base interactions energy: -98.136 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.937 local terms energy: -153.408964 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: 10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1012.046906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.046906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.046906 (E_RNA) where: Base-Base interactions energy: -699.533 where: short stacking energy: -280.011 Base-Backbone interact. energy: -1.636 local terms energy: -310.878808 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -977.683688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.683688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.683688 (E_RNA) where: Base-Base interactions energy: -660.327 where: short stacking energy: -286.566 Base-Backbone interact. energy: -0.862 local terms energy: -316.494863 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -912.235360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.235360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.235360 (E_RNA) where: Base-Base interactions energy: -613.856 where: short stacking energy: -261.679 Base-Backbone interact. energy: -0.235 local terms energy: -298.144539 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -79.617 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -839.944732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.944732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.944732 (E_RNA) where: Base-Base interactions energy: -560.562 where: short stacking energy: -265.043 Base-Backbone interact. energy: -0.171 local terms energy: -279.211339 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -80.711 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -862.995359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.995359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.995359 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -252.003 Base-Backbone interact. energy: 0.038 local terms energy: -269.843267 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -714.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.190371 (E_RNA) where: Base-Base interactions energy: -459.555 where: short stacking energy: -182.845 Base-Backbone interact. energy: 1.186 local terms energy: -255.820680 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -639.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.918803 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -179.133 Base-Backbone interact. energy: -2.245 local terms energy: -226.045087 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -50.743 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -561.871303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871303 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -168.304 Base-Backbone interact. energy: -1.187 local terms energy: -190.616669 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -512.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659169 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -133.228 Base-Backbone interact. energy: -1.311 local terms energy: -187.577081 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -256.208538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.208538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.208538 (E_RNA) where: Base-Base interactions energy: -94.149 where: short stacking energy: -79.700 Base-Backbone interact. energy: 0.480 local terms energy: -162.538777 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1013.080585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.080585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.080585 (E_RNA) where: Base-Base interactions energy: -694.665 where: short stacking energy: -281.362 Base-Backbone interact. energy: -0.569 local terms energy: -317.846715 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -89.961 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -954.938075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.938075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.938075 (E_RNA) where: Base-Base interactions energy: -647.626 where: short stacking energy: -287.848 Base-Backbone interact. energy: 0.002 local terms energy: -307.314768 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -87.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -919.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.572378 (E_RNA) where: Base-Base interactions energy: -629.023 where: short stacking energy: -268.610 Base-Backbone interact. energy: -0.187 local terms energy: -290.362854 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -78.358 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -856.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.598810 (E_RNA) where: Base-Base interactions energy: -575.424 where: short stacking energy: -253.675 Base-Backbone interact. energy: -0.648 local terms energy: -280.526894 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -85.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -866.163295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.163295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.163295 (E_RNA) where: Base-Base interactions energy: -608.223 where: short stacking energy: -247.044 Base-Backbone interact. energy: 1.406 local terms energy: -259.345707 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -68.895 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -719.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.131986 (E_RNA) where: Base-Base interactions energy: -474.527 where: short stacking energy: -215.850 Base-Backbone interact. energy: -0.374 local terms energy: -244.230656 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -619.387058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.387058 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -162.386 Base-Backbone interact. energy: 0.151 local terms energy: -240.159196 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -542.200415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200415 (E_RNA) where: Base-Base interactions energy: -330.146 where: short stacking energy: -147.331 Base-Backbone interact. energy: 0.318 local terms energy: -212.373035 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -33.564 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -529.435966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435966 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -139.167 Base-Backbone interact. energy: -1.479 local terms energy: -196.096384 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -229.458766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458766 (E_RNA) where: Base-Base interactions energy: -64.165 where: short stacking energy: -45.954 Base-Backbone interact. energy: 3.396 local terms energy: -168.689849 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: 6.413 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1009.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.775171 (E_RNA) where: Base-Base interactions energy: -702.542 where: short stacking energy: -272.678 Base-Backbone interact. energy: -1.836 local terms energy: -305.396582 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -965.567935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.567935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.567935 (E_RNA) where: Base-Base interactions energy: -634.226 where: short stacking energy: -285.123 Base-Backbone interact. energy: -1.803 local terms energy: -329.538859 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -61.233 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -91.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -886.550201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.550201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.550201 (E_RNA) where: Base-Base interactions energy: -604.687 where: short stacking energy: -261.327 Base-Backbone interact. energy: -1.503 local terms energy: -280.361014 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -907.891075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.891075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.891075 (E_RNA) where: Base-Base interactions energy: -631.978 where: short stacking energy: -241.589 Base-Backbone interact. energy: 0.624 local terms energy: -276.537519 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -846.799123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.799123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.799123 (E_RNA) where: Base-Base interactions energy: -572.243 where: short stacking energy: -243.116 Base-Backbone interact. energy: 0.686 local terms energy: -275.242853 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -76.296 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -728.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.654888 (E_RNA) where: Base-Base interactions energy: -497.236 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.759 local terms energy: -230.660482 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -638.606041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.606041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.606041 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -177.719 Base-Backbone interact. energy: -0.449 local terms energy: -229.078942 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -45.013 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -627.398313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.398313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398313 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -194.225 Base-Backbone interact. energy: 0.450 local terms energy: -215.118764 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -514.240124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240124 (E_RNA) where: Base-Base interactions energy: -333.792 where: short stacking energy: -147.912 Base-Backbone interact. energy: -1.033 local terms energy: -179.415471 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.866 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -234.262643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.262643 (E_RNA) where: Base-Base interactions energy: -82.534 where: short stacking energy: -77.838 Base-Backbone interact. energy: -2.908 local terms energy: -148.820403 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: 4.852 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1000.042348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.042348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.042348 (E_RNA) where: Base-Base interactions energy: -700.454 where: short stacking energy: -270.611 Base-Backbone interact. energy: 0.336 local terms energy: -299.924324 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -960.504862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.504862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.504862 (E_RNA) where: Base-Base interactions energy: -656.343 where: short stacking energy: -292.789 Base-Backbone interact. energy: 0.313 local terms energy: -304.474813 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -92.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -934.905003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.905003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.905003 (E_RNA) where: Base-Base interactions energy: -663.634 where: short stacking energy: -240.851 Base-Backbone interact. energy: -0.755 local terms energy: -270.516010 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -69.779 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -879.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.571577 (E_RNA) where: Base-Base interactions energy: -595.048 where: short stacking energy: -249.357 Base-Backbone interact. energy: 0.213 local terms energy: -284.736798 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -852.149574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.149574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.149574 (E_RNA) where: Base-Base interactions energy: -561.624 where: short stacking energy: -257.613 Base-Backbone interact. energy: -1.184 local terms energy: -289.341666 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -79.796 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -690.419836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.419836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.419836 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -183.143 Base-Backbone interact. energy: -1.701 local terms energy: -228.840844 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -44.422 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -633.251579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.251579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.251579 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -178.969 Base-Backbone interact. energy: 1.970 local terms energy: -248.558074 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -47.488 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -590.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462749 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.298 local terms energy: -205.251215 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -502.415472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415472 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -137.031 Base-Backbone interact. energy: -1.560 local terms energy: -192.359429 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -233.738216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.738216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738216 (E_RNA) where: Base-Base interactions energy: -89.416 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.699 local terms energy: -143.622695 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -999.448596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.448596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.448596 (E_RNA) where: Base-Base interactions energy: -696.206 where: short stacking energy: -279.376 Base-Backbone interact. energy: -2.087 local terms energy: -301.155688 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -945.699729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.699729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.699729 (E_RNA) where: Base-Base interactions energy: -631.778 where: short stacking energy: -300.798 Base-Backbone interact. energy: -0.707 local terms energy: -313.214158 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -92.085 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -909.258120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.258120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.258120 (E_RNA) where: Base-Base interactions energy: -639.379 where: short stacking energy: -240.259 Base-Backbone interact. energy: -0.697 local terms energy: -269.181993 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -878.820387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.820387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.820387 (E_RNA) where: Base-Base interactions energy: -589.810 where: short stacking energy: -257.801 Base-Backbone interact. energy: -0.247 local terms energy: -288.763361 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -71.459 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -807.359705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.359705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.359705 (E_RNA) where: Base-Base interactions energy: -546.824 where: short stacking energy: -251.483 Base-Backbone interact. energy: -1.196 local terms energy: -259.339744 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -78.837 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -691.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.917224 (E_RNA) where: Base-Base interactions energy: -461.722 where: short stacking energy: -192.070 Base-Backbone interact. energy: -1.459 local terms energy: -228.736447 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -589.202152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202152 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -175.324 Base-Backbone interact. energy: 2.775 local terms energy: -201.792413 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -597.575386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575386 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -152.755 Base-Backbone interact. energy: 2.534 local terms energy: -218.265783 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -36.043 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -548.489746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489746 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -153.046 Base-Backbone interact. energy: -1.754 local terms energy: -189.255435 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -264.268398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.268398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.268398 (E_RNA) where: Base-Base interactions energy: -107.451 where: short stacking energy: -73.349 Base-Backbone interact. energy: 1.647 local terms energy: -158.464758 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 4.486 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1013.654480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.654480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.654480 (E_RNA) where: Base-Base interactions energy: -706.212 where: short stacking energy: -278.265 Base-Backbone interact. energy: -2.199 local terms energy: -305.243071 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -80.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -956.427583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.427583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.427583 (E_RNA) where: Base-Base interactions energy: -640.151 where: short stacking energy: -292.750 Base-Backbone interact. energy: -0.023 local terms energy: -316.253830 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -910.039467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.039467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.039467 (E_RNA) where: Base-Base interactions energy: -604.277 where: short stacking energy: -261.974 Base-Backbone interact. energy: -0.273 local terms energy: -305.489399 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -78.963 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -884.748006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.748006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.748006 (E_RNA) where: Base-Base interactions energy: -599.840 where: short stacking energy: -235.532 Base-Backbone interact. energy: -1.103 local terms energy: -283.805276 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -805.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.402432 (E_RNA) where: Base-Base interactions energy: -510.467 where: short stacking energy: -233.979 Base-Backbone interact. energy: 0.194 local terms energy: -295.129542 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -685.737156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.737156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.737156 (E_RNA) where: Base-Base interactions energy: -454.887 where: short stacking energy: -197.760 Base-Backbone interact. energy: 7.433 local terms energy: -238.283005 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -47.070 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -581.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802371 (E_RNA) where: Base-Base interactions energy: -358.874 where: short stacking energy: -169.632 Base-Backbone interact. energy: -1.381 local terms energy: -221.548003 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -36.480 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -584.825859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825859 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -159.470 Base-Backbone interact. energy: -1.902 local terms energy: -224.657239 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -556.629517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629517 (E_RNA) where: Base-Base interactions energy: -349.669 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.432 local terms energy: -206.528908 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -32.257 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: 402 Temperature: 1.350000 Total energy: -230.711382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.711382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.711382 (E_RNA) where: Base-Base interactions energy: -89.325 where: short stacking energy: -68.239 Base-Backbone interact. energy: 0.603 local terms energy: -141.989847 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: 15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1014.703574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.703574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.703574 (E_RNA) where: Base-Base interactions energy: -707.237 where: short stacking energy: -289.512 Base-Backbone interact. energy: -2.470 local terms energy: -304.996634 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -82.794 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -934.320198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.320198 (E_RNA) where: Base-Base interactions energy: -617.512 where: short stacking energy: -292.914 Base-Backbone interact. energy: -0.021 local terms energy: -316.787005 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -69.743 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -915.137332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.137332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.137332 (E_RNA) where: Base-Base interactions energy: -617.726 where: short stacking energy: -260.943 Base-Backbone interact. energy: -0.868 local terms energy: -296.543684 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -75.899 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -881.511706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.511706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.511706 (E_RNA) where: Base-Base interactions energy: -613.394 where: short stacking energy: -246.600 Base-Backbone interact. energy: -1.481 local terms energy: -266.635975 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -770.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.621125 (E_RNA) where: Base-Base interactions energy: -514.231 where: short stacking energy: -234.239 Base-Backbone interact. energy: -1.790 local terms energy: -254.599755 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -672.578732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.578732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.578732 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -184.362 Base-Backbone interact. energy: -1.854 local terms energy: -229.649427 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -570.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563749 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -147.039 Base-Backbone interact. energy: -1.661 local terms energy: -214.421539 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -526.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464531 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -138.502 Base-Backbone interact. energy: 0.370 local terms energy: -207.218503 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -17.109 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -539.170630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170630 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.708 local terms energy: -199.217546 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -245.413476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.413476 (E_RNA) where: Base-Base interactions energy: -101.849 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.124 local terms energy: -143.439863 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: 9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1001.829534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.829534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.829534 (E_RNA) where: Base-Base interactions energy: -696.380 where: short stacking energy: -276.390 Base-Backbone interact. energy: -1.532 local terms energy: -303.916945 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -80.723 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -921.892263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.892263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.892263 (E_RNA) where: Base-Base interactions energy: -630.549 where: short stacking energy: -283.857 Base-Backbone interact. energy: -0.796 local terms energy: -290.547188 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -910.068216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.068216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.068216 (E_RNA) where: Base-Base interactions energy: -632.644 where: short stacking energy: -268.002 Base-Backbone interact. energy: -0.819 local terms energy: -276.605026 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -852.160709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.160709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.160709 (E_RNA) where: Base-Base interactions energy: -603.980 where: short stacking energy: -234.005 Base-Backbone interact. energy: -0.453 local terms energy: -247.727676 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -764.604335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.604335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.604335 (E_RNA) where: Base-Base interactions energy: -510.935 where: short stacking energy: -219.005 Base-Backbone interact. energy: 0.559 local terms energy: -254.228086 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -684.587697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.587697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.587697 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -201.238 Base-Backbone interact. energy: -0.116 local terms energy: -240.592950 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -662.325949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.325949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.325949 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -198.502 Base-Backbone interact. energy: 1.856 local terms energy: -214.488207 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -45.585 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -550.155251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155251 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -163.072 Base-Backbone interact. energy: -1.961 local terms energy: -186.947987 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -29.970 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -547.841854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841854 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -135.957 Base-Backbone interact. energy: 2.451 local terms energy: -209.714091 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -235.453295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.453295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.453295 (E_RNA) where: Base-Base interactions energy: -76.785 where: short stacking energy: -48.070 Base-Backbone interact. energy: -1.057 local terms energy: -157.611470 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: 11.986 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1016.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.078885 (E_RNA) where: Base-Base interactions energy: -702.709 where: short stacking energy: -278.458 Base-Backbone interact. energy: -2.817 local terms energy: -310.553367 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -919.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.651218 (E_RNA) where: Base-Base interactions energy: -617.444 where: short stacking energy: -281.494 Base-Backbone interact. energy: -0.791 local terms energy: -301.416081 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -94.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -889.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.890597 (E_RNA) where: Base-Base interactions energy: -608.191 where: short stacking energy: -253.289 Base-Backbone interact. energy: -0.846 local terms energy: -280.854052 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -73.013 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -802.799435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.799435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.799435 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -238.601 Base-Backbone interact. energy: -1.008 local terms energy: -277.458704 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -874.008553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.008553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.008553 (E_RNA) where: Base-Base interactions energy: -612.392 where: short stacking energy: -232.558 Base-Backbone interact. energy: 10.941 local terms energy: -272.558139 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -729.841540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.841540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.841540 (E_RNA) where: Base-Base interactions energy: -499.325 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.785 local terms energy: -229.731252 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -656.619596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.619596 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -146.540 Base-Backbone interact. energy: -1.863 local terms energy: -237.494554 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -600.829403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.829403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829403 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -175.518 Base-Backbone interact. energy: -2.510 local terms energy: -211.743390 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -417.485687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.485687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485687 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -105.032 Base-Backbone interact. energy: -0.949 local terms energy: -175.113807 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -8.393 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -239.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.471929 (E_RNA) where: Base-Base interactions energy: -82.518 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.811 local terms energy: -156.142368 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -993.301867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.301867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.301867 (E_RNA) where: Base-Base interactions energy: -702.611 where: short stacking energy: -279.751 Base-Backbone interact. energy: 0.249 local terms energy: -290.939507 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -79.234 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -933.437776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.437776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.437776 (E_RNA) where: Base-Base interactions energy: -637.791 where: short stacking energy: -297.725 Base-Backbone interact. energy: -0.249 local terms energy: -295.398522 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -88.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -923.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.016846 (E_RNA) where: Base-Base interactions energy: -639.830 where: short stacking energy: -260.956 Base-Backbone interact. energy: -1.195 local terms energy: -281.992147 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -77.227 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -858.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.030077 (E_RNA) where: Base-Base interactions energy: -581.171 where: short stacking energy: -247.331 Base-Backbone interact. energy: 0.167 local terms energy: -277.025669 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -75.328 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -876.304168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.304168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.304168 (E_RNA) where: Base-Base interactions energy: -629.496 where: short stacking energy: -237.845 Base-Backbone interact. energy: 11.791 local terms energy: -258.598369 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -65.347 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -747.283285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.283285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.283285 (E_RNA) where: Base-Base interactions energy: -508.001 where: short stacking energy: -214.268 Base-Backbone interact. energy: -0.505 local terms energy: -238.777497 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -684.246070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.246070 (E_RNA) where: Base-Base interactions energy: -451.760 where: short stacking energy: -177.352 Base-Backbone interact. energy: 2.328 local terms energy: -234.814536 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -563.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559767 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -158.618 Base-Backbone interact. energy: 0.510 local terms energy: -195.271491 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -465.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.241267 (E_RNA) where: Base-Base interactions energy: -287.157 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.626 local terms energy: -177.458363 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -17.927 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -239.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.662190 (E_RNA) where: Base-Base interactions energy: -87.248 where: short stacking energy: -82.816 Base-Backbone interact. energy: -1.160 local terms energy: -151.254140 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: 4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -994.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.194462 (E_RNA) where: Base-Base interactions energy: -694.187 where: short stacking energy: -288.293 Base-Backbone interact. energy: -2.642 local terms energy: -297.364957 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -940.780245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.780245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.780245 (E_RNA) where: Base-Base interactions energy: -621.824 where: short stacking energy: -279.704 Base-Backbone interact. energy: 1.276 local terms energy: -320.232604 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -931.916419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.916419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.916419 (E_RNA) where: Base-Base interactions energy: -635.307 where: short stacking energy: -267.510 Base-Backbone interact. energy: -0.456 local terms energy: -296.153042 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -900.047277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.047277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.047277 (E_RNA) where: Base-Base interactions energy: -636.365 where: short stacking energy: -249.804 Base-Backbone interact. energy: 5.976 local terms energy: -269.657907 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -71.142 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -828.139367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.139367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.139367 (E_RNA) where: Base-Base interactions energy: -562.751 where: short stacking energy: -242.285 Base-Backbone interact. energy: -1.323 local terms energy: -264.065236 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -73.796 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -767.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.492218 (E_RNA) where: Base-Base interactions energy: -523.243 where: short stacking energy: -229.355 Base-Backbone interact. energy: 1.284 local terms energy: -245.533316 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -59.576 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -684.252529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.252529 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -190.553 Base-Backbone interact. energy: 0.638 local terms energy: -242.418501 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.552944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552944 (E_RNA) where: Base-Base interactions energy: -354.355 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.439 local terms energy: -208.758752 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -459.978151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.978151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978151 (E_RNA) where: Base-Base interactions energy: -245.796 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.235 local terms energy: -213.947592 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -251.342858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.342858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.342858 (E_RNA) where: Base-Base interactions energy: -89.903 where: short stacking energy: -65.076 Base-Backbone interact. energy: 0.320 local terms energy: -161.759490 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: 6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -961.256532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.256532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.256532 (E_RNA) where: Base-Base interactions energy: -641.851 where: short stacking energy: -304.861 Base-Backbone interact. energy: -0.325 local terms energy: -319.081242 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -93.239 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -946.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.316001 (E_RNA) where: Base-Base interactions energy: -651.784 where: short stacking energy: -252.621 Base-Backbone interact. energy: -0.805 local terms energy: -293.726525 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -921.894008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.894008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.894008 (E_RNA) where: Base-Base interactions energy: -634.827 where: short stacking energy: -275.850 Base-Backbone interact. energy: -0.464 local terms energy: -286.603629 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -75.816 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -923.892902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.892902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.892902 (E_RNA) where: Base-Base interactions energy: -658.695 where: short stacking energy: -251.328 Base-Backbone interact. energy: 8.140 local terms energy: -273.338458 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -796.286087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.286087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.286087 (E_RNA) where: Base-Base interactions energy: -535.929 where: short stacking energy: -223.886 Base-Backbone interact. energy: -1.924 local terms energy: -258.433807 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -807.137430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.137430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.137430 (E_RNA) where: Base-Base interactions energy: -549.885 where: short stacking energy: -220.691 Base-Backbone interact. energy: -0.356 local terms energy: -256.896317 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -696.223125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.223125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223125 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -200.761 Base-Backbone interact. energy: -1.298 local terms energy: -240.454379 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.484 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: 408 Temperature: 1.250000 Total energy: -536.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785625 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -147.915 Base-Backbone interact. energy: -1.324 local terms energy: -192.702293 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -23.823 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -475.801423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.801423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801423 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.319 local terms energy: -195.701175 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -20.203 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -264.389561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.389561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.389561 (E_RNA) where: Base-Base interactions energy: -108.332 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.652 local terms energy: -155.405269 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -960.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.977578 (E_RNA) where: Base-Base interactions energy: -633.782 where: short stacking energy: -300.264 Base-Backbone interact. energy: 1.940 local terms energy: -329.135481 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -96.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -972.736809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.736809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.736809 (E_RNA) where: Base-Base interactions energy: -672.250 where: short stacking energy: -268.787 Base-Backbone interact. energy: -1.329 local terms energy: -299.158152 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -70.725 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -915.362957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.362957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.362957 (E_RNA) where: Base-Base interactions energy: -636.633 where: short stacking energy: -257.950 Base-Backbone interact. energy: 0.452 local terms energy: -279.182741 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -76.903 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -876.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.133678 (E_RNA) where: Base-Base interactions energy: -603.871 where: short stacking energy: -234.444 Base-Backbone interact. energy: 1.289 local terms energy: -273.551673 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -67.609 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -804.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.036533 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -255.566 Base-Backbone interact. energy: -2.061 local terms energy: -246.749000 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -809.102272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.102272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.102272 (E_RNA) where: Base-Base interactions energy: -542.514 where: short stacking energy: -231.949 Base-Backbone interact. energy: 0.344 local terms energy: -266.931981 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -699.240340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.240340 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -170.036 Base-Backbone interact. energy: -1.679 local terms energy: -237.824784 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -45.488 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -586.075077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075077 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -148.590 Base-Backbone interact. energy: 2.563 local terms energy: -195.489850 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -15.978 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -458.109946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109946 (E_RNA) where: Base-Base interactions energy: -286.800 where: short stacking energy: -125.025 Base-Backbone interact. energy: 0.809 local terms energy: -172.118686 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -28.668 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -280.580461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.580461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.580461 (E_RNA) where: Base-Base interactions energy: -99.339 where: short stacking energy: -75.198 Base-Backbone interact. energy: 0.176 local terms energy: -181.416650 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -13.416 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -978.962562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.962562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.962562 (E_RNA) where: Base-Base interactions energy: -683.871 where: short stacking energy: -266.370 Base-Backbone interact. energy: -2.782 local terms energy: -292.309518 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -946.253134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.253134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.253134 (E_RNA) where: Base-Base interactions energy: -620.178 where: short stacking energy: -292.614 Base-Backbone interact. energy: -0.169 local terms energy: -325.906340 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -92.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -907.927167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.927167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.927167 (E_RNA) where: Base-Base interactions energy: -610.682 where: short stacking energy: -266.840 Base-Backbone interact. energy: -0.347 local terms energy: -296.897775 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -880.723845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.723845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.723845 (E_RNA) where: Base-Base interactions energy: -593.666 where: short stacking energy: -253.579 Base-Backbone interact. energy: -1.342 local terms energy: -285.715754 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -809.833809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.833809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.833809 (E_RNA) where: Base-Base interactions energy: -518.707 where: short stacking energy: -238.775 Base-Backbone interact. energy: -0.610 local terms energy: -290.516514 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -756.190915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.190915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.190915 (E_RNA) where: Base-Base interactions energy: -513.709 where: short stacking energy: -222.843 Base-Backbone interact. energy: -3.290 local terms energy: -239.191433 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -707.640617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.640617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.640617 (E_RNA) where: Base-Base interactions energy: -476.569 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.102 local terms energy: -230.969729 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -51.765 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -636.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.815312 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.621 local terms energy: -222.694844 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -478.467977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467977 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -133.345 Base-Backbone interact. energy: -1.081 local terms energy: -199.459684 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -33.698 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -274.393226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.393226 (E_RNA) where: Base-Base interactions energy: -112.252 where: short stacking energy: -67.807 Base-Backbone interact. energy: 1.099 local terms energy: -163.240621 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -30.493 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -976.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.360767 (E_RNA) where: Base-Base interactions energy: -694.681 where: short stacking energy: -280.777 Base-Backbone interact. energy: 1.203 local terms energy: -282.882427 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -79.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -962.265408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.265408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.265408 (E_RNA) where: Base-Base interactions energy: -638.457 where: short stacking energy: -290.396 Base-Backbone interact. energy: -0.920 local terms energy: -322.888790 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -92.620 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -926.230182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.230182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.230182 (E_RNA) where: Base-Base interactions energy: -634.369 where: short stacking energy: -256.610 Base-Backbone interact. energy: -0.982 local terms energy: -290.879176 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -80.197 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -877.372116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.372116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.372116 (E_RNA) where: Base-Base interactions energy: -616.198 where: short stacking energy: -264.433 Base-Backbone interact. energy: 3.319 local terms energy: -264.492812 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -806.994534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.994534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.994534 (E_RNA) where: Base-Base interactions energy: -532.532 where: short stacking energy: -223.833 Base-Backbone interact. energy: -0.947 local terms energy: -273.515084 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -72.910 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -772.312159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.312159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.312159 (E_RNA) where: Base-Base interactions energy: -519.119 where: short stacking energy: -211.827 Base-Backbone interact. energy: -0.116 local terms energy: -253.077593 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -57.492 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -709.255321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.255321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.255321 (E_RNA) where: Base-Base interactions energy: -479.662 where: short stacking energy: -199.569 Base-Backbone interact. energy: 1.356 local terms energy: -230.949146 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -43.901 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -606.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824549 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -165.653 Base-Backbone interact. energy: -2.155 local terms energy: -224.355923 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -40.654 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -446.892034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.892034 (E_RNA) where: Base-Base interactions energy: -270.511 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.291 local terms energy: -176.090103 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -308.256879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.256879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.256879 (E_RNA) where: Base-Base interactions energy: -146.981 where: short stacking energy: -73.013 Base-Backbone interact. energy: 1.312 local terms energy: -162.587580 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -971.342568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.342568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.342568 (E_RNA) where: Base-Base interactions energy: -674.894 where: short stacking energy: -258.469 Base-Backbone interact. energy: -1.961 local terms energy: -294.487930 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -74.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -941.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.672289 (E_RNA) where: Base-Base interactions energy: -640.995 where: short stacking energy: -290.940 Base-Backbone interact. energy: -0.858 local terms energy: -299.819602 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -90.061 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -906.398007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.398007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.398007 (E_RNA) where: Base-Base interactions energy: -630.026 where: short stacking energy: -267.472 Base-Backbone interact. energy: 4.057 local terms energy: -280.428686 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -905.375060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.375060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.375060 (E_RNA) where: Base-Base interactions energy: -623.173 where: short stacking energy: -245.929 Base-Backbone interact. energy: 0.144 local terms energy: -282.345994 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -801.079086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.079086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.079086 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -229.857 Base-Backbone interact. energy: -0.762 local terms energy: -271.696372 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -73.073 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -760.032289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.032289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.032289 (E_RNA) where: Base-Base interactions energy: -520.142 where: short stacking energy: -198.622 Base-Backbone interact. energy: -1.100 local terms energy: -238.790438 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -56.120 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: 412 Temperature: 1.200000 Total energy: -678.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.972383 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -194.421 Base-Backbone interact. energy: -1.001 local terms energy: -215.952016 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -37.864 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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -652.365108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.365108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.365108 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.845 local terms energy: -219.726619 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -461.234881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.234881 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -123.529 Base-Backbone interact. energy: -2.050 local terms energy: -184.399127 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -14.982 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -274.134809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134809 (E_RNA) where: Base-Base interactions energy: -128.856 where: short stacking energy: -69.422 Base-Backbone interact. energy: -1.171 local terms energy: -144.108508 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -976.806672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.806672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.806672 (E_RNA) where: Base-Base interactions energy: -669.899 where: short stacking energy: -278.200 Base-Backbone interact. energy: 0.144 local terms energy: -307.052037 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -78.834 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -955.550012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.550012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.550012 (E_RNA) where: Base-Base interactions energy: -645.041 where: short stacking energy: -283.516 Base-Backbone interact. energy: -0.869 local terms energy: -309.639887 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -92.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -939.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.104088 (E_RNA) where: Base-Base interactions energy: -645.723 where: short stacking energy: -266.205 Base-Backbone interact. energy: 1.521 local terms energy: -294.901753 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -897.138272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.138272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.138272 (E_RNA) where: Base-Base interactions energy: -624.586 where: short stacking energy: -262.459 Base-Backbone interact. energy: -0.705 local terms energy: -271.847268 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -795.634789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.634789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.634789 (E_RNA) where: Base-Base interactions energy: -531.003 where: short stacking energy: -228.326 Base-Backbone interact. energy: -0.303 local terms energy: -264.328676 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -62.553 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -761.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.938506 (E_RNA) where: Base-Base interactions energy: -512.526 where: short stacking energy: -230.102 Base-Backbone interact. energy: -0.423 local terms energy: -248.988857 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -667.723317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.723317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.723317 (E_RNA) where: Base-Base interactions energy: -456.392 where: short stacking energy: -185.824 Base-Backbone interact. energy: -1.214 local terms energy: -210.116766 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -639.610227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.610227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.610227 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -179.571 Base-Backbone interact. energy: 3.234 local terms energy: -220.890736 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -447.895845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895845 (E_RNA) where: Base-Base interactions energy: -286.727 where: short stacking energy: -114.207 Base-Backbone interact. energy: 2.164 local terms energy: -163.332635 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -253.052783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.052783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052783 (E_RNA) where: Base-Base interactions energy: -95.357 where: short stacking energy: -68.786 Base-Backbone interact. energy: -2.158 local terms energy: -155.537824 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: 4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -972.936183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.936183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.936183 (E_RNA) where: Base-Base interactions energy: -654.061 where: short stacking energy: -300.130 Base-Backbone interact. energy: -0.167 local terms energy: -318.707249 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -92.407 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -959.281204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.281204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.281204 (E_RNA) where: Base-Base interactions energy: -679.231 where: short stacking energy: -267.295 Base-Backbone interact. energy: -1.390 local terms energy: -278.660642 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -69.966 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -921.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.486609 (E_RNA) where: Base-Base interactions energy: -632.992 where: short stacking energy: -275.897 Base-Backbone interact. energy: -0.969 local terms energy: -287.525299 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -77.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -881.435189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.435189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.435189 (E_RNA) where: Base-Base interactions energy: -597.320 where: short stacking energy: -246.298 Base-Backbone interact. energy: 1.039 local terms energy: -285.154761 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -46.537 tors. eta vs tors. theta energy: -80.821 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -769.460159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.460159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.460159 (E_RNA) where: Base-Base interactions energy: -504.971 where: short stacking energy: -221.134 Base-Backbone interact. energy: -1.534 local terms energy: -262.954958 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -759.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.035935 (E_RNA) where: Base-Base interactions energy: -491.016 where: short stacking energy: -215.666 Base-Backbone interact. energy: -1.235 local terms energy: -266.785229 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -678.632179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.632179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.632179 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -192.372 Base-Backbone interact. energy: -0.460 local terms energy: -237.765139 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -637.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.771945 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -171.725 Base-Backbone interact. energy: 1.834 local terms energy: -210.358415 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -33.402 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -521.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781644 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -146.176 Base-Backbone interact. energy: 2.864 local terms energy: -176.870005 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -296.840951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840951 (E_RNA) where: Base-Base interactions energy: -130.944 where: short stacking energy: -72.883 Base-Backbone interact. energy: -3.694 local terms energy: -162.202473 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -965.328204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.328204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.328204 (E_RNA) where: Base-Base interactions energy: -650.076 where: short stacking energy: -297.497 Base-Backbone interact. energy: -0.662 local terms energy: -314.590187 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -92.673 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: 415 Temperature: 0.950000 Total energy: -979.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.272400 (E_RNA) where: Base-Base interactions energy: -677.385 where: short stacking energy: -270.127 Base-Backbone interact. energy: -1.467 local terms energy: -300.419574 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -917.949651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.949651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.949651 (E_RNA) where: Base-Base interactions energy: -635.679 where: short stacking energy: -270.493 Base-Backbone interact. energy: -0.376 local terms energy: -281.894653 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -893.307095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.307095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.307095 (E_RNA) where: Base-Base interactions energy: -605.429 where: short stacking energy: -253.864 Base-Backbone interact. energy: -0.439 local terms energy: -287.439353 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -788.243018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.243018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.243018 (E_RNA) where: Base-Base interactions energy: -549.450 where: short stacking energy: -236.629 Base-Backbone interact. energy: -0.562 local terms energy: -238.231502 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -54.753 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -726.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.516410 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -209.247 Base-Backbone interact. energy: -0.478 local terms energy: -233.667182 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -703.384797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.384797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.384797 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -207.363 Base-Backbone interact. energy: 0.526 local terms energy: -231.489113 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -57.416 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -649.477452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.477452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.477452 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -188.861 Base-Backbone interact. energy: 2.536 local terms energy: -203.023375 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -560.038145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.038145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038145 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -156.407 Base-Backbone interact. energy: -1.036 local terms energy: -200.480564 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -329.115528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.115528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.115528 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -88.905 Base-Backbone interact. energy: 0.895 local terms energy: -149.842365 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -983.077168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.077168 (E_RNA) where: Base-Base interactions energy: -686.328 where: short stacking energy: -275.847 Base-Backbone interact. energy: -1.937 local terms energy: -294.812752 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -930.988822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.988822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.988822 (E_RNA) where: Base-Base interactions energy: -633.353 where: short stacking energy: -293.788 Base-Backbone interact. energy: -0.734 local terms energy: -296.901824 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -90.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -918.452151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.452151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.452151 (E_RNA) where: Base-Base interactions energy: -619.073 where: short stacking energy: -259.755 Base-Backbone interact. energy: -1.871 local terms energy: -297.508122 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -78.818 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -900.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.814100 (E_RNA) where: Base-Base interactions energy: -630.567 where: short stacking energy: -253.542 Base-Backbone interact. energy: 5.512 local terms energy: -275.759232 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -779.153559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.153559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.153559 (E_RNA) where: Base-Base interactions energy: -530.136 where: short stacking energy: -231.600 Base-Backbone interact. energy: -1.507 local terms energy: -247.510412 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -722.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.567849 (E_RNA) where: Base-Base interactions energy: -490.705 where: short stacking energy: -201.125 Base-Backbone interact. energy: -2.369 local terms energy: -229.493319 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -711.590064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.590064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.590064 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -190.554 Base-Backbone interact. energy: -0.242 local terms energy: -261.520918 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -617.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.878078 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -157.992 Base-Backbone interact. energy: 0.324 local terms energy: -229.363313 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -536.095917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095917 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -137.872 Base-Backbone interact. energy: -1.264 local terms energy: -202.828003 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -293.730992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.730992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.730992 (E_RNA) where: Base-Base interactions energy: -143.885 where: short stacking energy: -99.712 Base-Backbone interact. energy: 6.481 local terms energy: -156.327541 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1001.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.000194 (E_RNA) where: Base-Base interactions energy: -703.306 where: short stacking energy: -283.006 Base-Backbone interact. energy: 1.920 local terms energy: -299.614634 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -942.456167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.456167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.456167 (E_RNA) where: Base-Base interactions energy: -610.799 where: short stacking energy: -275.839 Base-Backbone interact. energy: -1.855 local terms energy: -329.801714 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -92.090 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -918.387893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.387893 (E_RNA) where: Base-Base interactions energy: -633.456 where: short stacking energy: -261.603 Base-Backbone interact. energy: -1.260 local terms energy: -283.672150 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -914.004349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.004349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.004349 (E_RNA) where: Base-Base interactions energy: -643.498 where: short stacking energy: -255.175 Base-Backbone interact. energy: -0.248 local terms energy: -270.258496 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -69.750 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -769.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928761 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -209.274 Base-Backbone interact. energy: -2.315 local terms energy: -243.032497 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -757.861387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.861387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.861387 (E_RNA) where: Base-Base interactions energy: -496.327 where: short stacking energy: -220.365 Base-Backbone interact. energy: -0.290 local terms energy: -261.243770 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -62.725 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -696.535398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.535398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535398 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -186.321 Base-Backbone interact. energy: -1.745 local terms energy: -233.742397 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -646.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.460281 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -196.100 Base-Backbone interact. energy: -1.151 local terms energy: -202.861326 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -569.497650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497650 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -153.737 Base-Backbone interact. energy: -1.538 local terms energy: -222.513411 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -298.052651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.052651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.052651 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -97.029 Base-Backbone interact. energy: 1.840 local terms energy: -151.806598 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1001.865508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.865508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.865508 (E_RNA) where: Base-Base interactions energy: -710.262 where: short stacking energy: -271.473 Base-Backbone interact. energy: -3.498 local terms energy: -288.104839 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -73.765 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -966.008491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.008491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.008491 (E_RNA) where: Base-Base interactions energy: -659.503 where: short stacking energy: -290.272 Base-Backbone interact. energy: -1.439 local terms energy: -305.066447 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -943.647229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.647229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.647229 (E_RNA) where: Base-Base interactions energy: -662.790 where: short stacking energy: -259.252 Base-Backbone interact. energy: 4.839 local terms energy: -285.695978 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -74.277 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -916.336826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.336826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.336826 (E_RNA) where: Base-Base interactions energy: -640.243 where: short stacking energy: -253.068 Base-Backbone interact. energy: -2.689 local terms energy: -273.404856 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -74.986 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -786.314946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.314946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.314946 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -255.398 Base-Backbone interact. energy: -2.023 local terms energy: -249.324114 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -778.906517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.906517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.906517 (E_RNA) where: Base-Base interactions energy: -516.845 where: short stacking energy: -222.623 Base-Backbone interact. energy: -1.639 local terms energy: -260.422665 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -717.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.339915 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -179.089 Base-Backbone interact. energy: 0.278 local terms energy: -247.172854 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -607.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830443 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -169.707 Base-Backbone interact. energy: -1.248 local terms energy: -208.099447 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -564.464515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.464515 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -156.044 Base-Backbone interact. energy: -1.288 local terms energy: -198.238732 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -27.360 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -275.206242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.206242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.206242 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -70.868 Base-Backbone interact. energy: -0.984 local terms energy: -161.398909 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1000.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.505316 (E_RNA) where: Base-Base interactions energy: -701.569 where: short stacking energy: -261.413 Base-Backbone interact. energy: -0.830 local terms energy: -298.106008 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -71.649 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -940.545282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.545282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.545282 (E_RNA) where: Base-Base interactions energy: -648.916 where: short stacking energy: -256.506 Base-Backbone interact. energy: -0.447 local terms energy: -291.182089 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -78.061 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: 419 Temperature: 1.000000 Total energy: -935.341353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.341353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.341353 (E_RNA) where: Base-Base interactions energy: -633.440 where: short stacking energy: -269.171 Base-Backbone interact. energy: -0.671 local terms energy: -301.229737 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -910.430696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.430696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.430696 (E_RNA) where: Base-Base interactions energy: -627.365 where: short stacking energy: -253.195 Base-Backbone interact. energy: -1.845 local terms energy: -281.220569 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -784.295758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.295758 (E_RNA) where: Base-Base interactions energy: -515.075 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.594 local terms energy: -267.626744 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -66.676 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -793.215179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.215179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.215179 (E_RNA) where: Base-Base interactions energy: -542.262 where: short stacking energy: -218.722 Base-Backbone interact. energy: 1.207 local terms energy: -252.160155 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -699.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.742939 (E_RNA) where: Base-Base interactions energy: -457.714 where: short stacking energy: -199.998 Base-Backbone interact. energy: -1.081 local terms energy: -240.947702 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -587.623979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623979 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -162.199 Base-Backbone interact. energy: -1.745 local terms energy: -215.593868 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -51.787 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -599.694356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694356 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -158.511 Base-Backbone interact. energy: -1.824 local terms energy: -211.626319 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -286.752225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.752225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.752225 (E_RNA) where: Base-Base interactions energy: -122.010 where: short stacking energy: -75.450 Base-Backbone interact. energy: 3.521 local terms energy: -168.263967 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1012.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.486902 (E_RNA) where: Base-Base interactions energy: -704.722 where: short stacking energy: -271.221 Base-Backbone interact. energy: -3.892 local terms energy: -303.872772 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -954.805782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.805782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.805782 (E_RNA) where: Base-Base interactions energy: -667.108 where: short stacking energy: -278.009 Base-Backbone interact. energy: -1.230 local terms energy: -286.468131 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -940.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.314184 (E_RNA) where: Base-Base interactions energy: -645.460 where: short stacking energy: -295.145 Base-Backbone interact. energy: -0.874 local terms energy: -293.980218 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -912.835413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.835413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.835413 (E_RNA) where: Base-Base interactions energy: -619.956 where: short stacking energy: -277.516 Base-Backbone interact. energy: -2.107 local terms energy: -290.772110 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -79.526 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -787.188912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.188912 (E_RNA) where: Base-Base interactions energy: -526.117 where: short stacking energy: -231.267 Base-Backbone interact. energy: -1.688 local terms energy: -259.384527 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -768.311192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.311192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.311192 (E_RNA) where: Base-Base interactions energy: -525.976 where: short stacking energy: -226.073 Base-Backbone interact. energy: -0.503 local terms energy: -241.832274 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -730.272310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.272310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.272310 (E_RNA) where: Base-Base interactions energy: -482.110 where: short stacking energy: -210.155 Base-Backbone interact. energy: -0.159 local terms energy: -248.002721 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.378514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378514 (E_RNA) where: Base-Base interactions energy: -349.130 where: short stacking energy: -152.985 Base-Backbone interact. energy: 1.586 local terms energy: -204.834213 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -606.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076778 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.601 local terms energy: -208.615666 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -40.512 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -235.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098588 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.036 local terms energy: -155.118199 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: 5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -994.302653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.302653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.302653 (E_RNA) where: Base-Base interactions energy: -705.547 where: short stacking energy: -279.530 Base-Backbone interact. energy: -1.355 local terms energy: -287.400532 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -964.112825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.112825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.112825 (E_RNA) where: Base-Base interactions energy: -685.357 where: short stacking energy: -265.285 Base-Backbone interact. energy: -0.010 local terms energy: -278.745861 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -69.179 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -939.111026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.111026 (E_RNA) where: Base-Base interactions energy: -646.895 where: short stacking energy: -285.773 Base-Backbone interact. energy: -0.199 local terms energy: -292.017737 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -85.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -902.243613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.243613 (E_RNA) where: Base-Base interactions energy: -621.183 where: short stacking energy: -262.332 Base-Backbone interact. energy: -1.440 local terms energy: -279.620628 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -788.631844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.631844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.631844 (E_RNA) where: Base-Base interactions energy: -529.483 where: short stacking energy: -239.612 Base-Backbone interact. energy: 0.009 local terms energy: -259.157124 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -757.789416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.789416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.789416 (E_RNA) where: Base-Base interactions energy: -509.620 where: short stacking energy: -218.106 Base-Backbone interact. energy: -0.154 local terms energy: -248.015755 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -736.222210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.222210 (E_RNA) where: Base-Base interactions energy: -487.740 where: short stacking energy: -202.510 Base-Backbone interact. energy: 0.360 local terms energy: -248.842161 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -603.532256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.532256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532256 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -170.182 Base-Backbone interact. energy: -1.832 local terms energy: -209.645457 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -41.389 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -526.402464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402464 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.240 local terms energy: -200.022853 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -244.484088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.484088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.484088 (E_RNA) where: Base-Base interactions energy: -90.782 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.590 local terms energy: -153.111715 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -0.844 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -983.183340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.183340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.183340 (E_RNA) where: Base-Base interactions energy: -699.220 where: short stacking energy: -282.649 Base-Backbone interact. energy: -3.076 local terms energy: -280.887059 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -70.201 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -950.015545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.015545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.015545 (E_RNA) where: Base-Base interactions energy: -652.113 where: short stacking energy: -260.767 Base-Backbone interact. energy: -0.560 local terms energy: -297.342340 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -933.146162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.146162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.146162 (E_RNA) where: Base-Base interactions energy: -630.364 where: short stacking energy: -284.246 Base-Backbone interact. energy: -0.635 local terms energy: -302.147834 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -90.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -922.992533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.992533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.992533 (E_RNA) where: Base-Base interactions energy: -641.726 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.325 local terms energy: -279.940956 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -80.845 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -801.438215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.438215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.438215 (E_RNA) where: Base-Base interactions energy: -534.128 where: short stacking energy: -233.883 Base-Backbone interact. energy: -0.328 local terms energy: -266.982330 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -762.578173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.578173 (E_RNA) where: Base-Base interactions energy: -496.914 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.316 local terms energy: -265.348443 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -56.764 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -674.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.595115 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -176.869 Base-Backbone interact. energy: -1.522 local terms energy: -240.348776 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -47.515 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: 422 Temperature: 1.250000 Total energy: -629.284672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.284672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284672 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -184.875 Base-Backbone interact. energy: -0.728 local terms energy: -211.670737 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -42.781 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -506.907024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907024 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -135.180 Base-Backbone interact. energy: 0.859 local terms energy: -193.577359 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -224.680166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.680166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.680166 (E_RNA) where: Base-Base interactions energy: -79.395 where: short stacking energy: -51.287 Base-Backbone interact. energy: -0.804 local terms energy: -144.481863 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: 15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -983.433500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.433500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.433500 (E_RNA) where: Base-Base interactions energy: -696.978 where: short stacking energy: -271.976 Base-Backbone interact. energy: -1.237 local terms energy: -285.218304 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -72.699 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -953.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.938032 (E_RNA) where: Base-Base interactions energy: -664.902 where: short stacking energy: -262.421 Base-Backbone interact. energy: 5.423 local terms energy: -294.458396 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -76.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -913.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.215629 (E_RNA) where: Base-Base interactions energy: -617.536 where: short stacking energy: -272.746 Base-Backbone interact. energy: -0.338 local terms energy: -295.342013 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -83.159 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -898.191975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.191975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.191975 (E_RNA) where: Base-Base interactions energy: -646.407 where: short stacking energy: -258.267 Base-Backbone interact. energy: 0.250 local terms energy: -252.034214 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -78.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -829.856846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.856846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.856846 (E_RNA) where: Base-Base interactions energy: -543.004 where: short stacking energy: -248.285 Base-Backbone interact. energy: 0.021 local terms energy: -286.873107 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -769.699893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.699893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.699893 (E_RNA) where: Base-Base interactions energy: -525.760 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.368 local terms energy: -243.571636 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -54.904 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -663.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.143384 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.558 local terms energy: -222.812476 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -655.568632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.568632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.568632 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.508 local terms energy: -225.348198 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -450.657027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657027 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -126.689 Base-Backbone interact. energy: 0.827 local terms energy: -182.718730 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -241.518810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.518810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.518810 (E_RNA) where: Base-Base interactions energy: -87.762 where: short stacking energy: -67.681 Base-Backbone interact. energy: 0.325 local terms energy: -154.082086 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: 15.311 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -972.427235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.427235 (E_RNA) where: Base-Base interactions energy: -669.512 where: short stacking energy: -275.641 Base-Backbone interact. energy: 5.356 local terms energy: -308.271030 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -981.614805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.614805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.614805 (E_RNA) where: Base-Base interactions energy: -680.714 where: short stacking energy: -273.299 Base-Backbone interact. energy: -0.910 local terms energy: -299.991265 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -73.056 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -905.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.800886 (E_RNA) where: Base-Base interactions energy: -615.385 where: short stacking energy: -263.182 Base-Backbone interact. energy: -0.827 local terms energy: -289.589218 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -76.378 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -890.010299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.010299 (E_RNA) where: Base-Base interactions energy: -602.399 where: short stacking energy: -263.379 Base-Backbone interact. energy: -0.926 local terms energy: -286.684746 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -82.787 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -833.898984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.898984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.898984 (E_RNA) where: Base-Base interactions energy: -564.253 where: short stacking energy: -253.672 Base-Backbone interact. energy: -0.964 local terms energy: -268.681400 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -797.638868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.638868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.638868 (E_RNA) where: Base-Base interactions energy: -544.086 where: short stacking energy: -209.485 Base-Backbone interact. energy: -1.511 local terms energy: -252.041288 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -711.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.051029 (E_RNA) where: Base-Base interactions energy: -456.294 where: short stacking energy: -207.326 Base-Backbone interact. energy: -0.296 local terms energy: -254.461189 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -54.774 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -600.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645468 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -165.157 Base-Backbone interact. energy: -2.842 local terms energy: -215.522239 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -498.241464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241464 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -143.312 Base-Backbone interact. energy: 1.660 local terms energy: -179.313537 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -23.320 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -254.505396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.505396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.505396 (E_RNA) where: Base-Base interactions energy: -106.286 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.938 local terms energy: -147.281562 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -983.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.486685 (E_RNA) where: Base-Base interactions energy: -677.533 where: short stacking energy: -265.881 Base-Backbone interact. energy: 4.348 local terms energy: -310.302110 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -969.584529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.584529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.584529 (E_RNA) where: Base-Base interactions energy: -699.321 where: short stacking energy: -267.298 Base-Backbone interact. energy: 0.287 local terms energy: -270.550624 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -69.097 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -918.235382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.235382 (E_RNA) where: Base-Base interactions energy: -636.313 where: short stacking energy: -275.284 Base-Backbone interact. energy: -1.617 local terms energy: -280.305964 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -892.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.186557 (E_RNA) where: Base-Base interactions energy: -607.072 where: short stacking energy: -279.827 Base-Backbone interact. energy: -0.586 local terms energy: -284.529118 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -80.698 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -838.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.656627 (E_RNA) where: Base-Base interactions energy: -560.076 where: short stacking energy: -249.700 Base-Backbone interact. energy: -1.130 local terms energy: -277.450343 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -81.353 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -796.124203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.124203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.124203 (E_RNA) where: Base-Base interactions energy: -553.841 where: short stacking energy: -213.100 Base-Backbone interact. energy: -1.024 local terms energy: -241.259303 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -682.698288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.698288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.698288 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -205.320 Base-Backbone interact. energy: -0.687 local terms energy: -233.057570 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -51.796 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -603.172811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172811 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.578 local terms energy: -215.267709 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -498.260070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260070 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.698 local terms energy: -202.914675 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -230.962972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.962972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.962972 (E_RNA) where: Base-Base interactions energy: -88.681 where: short stacking energy: -77.388 Base-Backbone interact. energy: -2.414 local terms energy: -139.867846 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: 14.196 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: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -963.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.533657 (E_RNA) where: Base-Base interactions energy: -672.876 where: short stacking energy: -260.600 Base-Backbone interact. energy: 5.439 local terms energy: -296.097367 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -946.627796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.627796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.627796 (E_RNA) where: Base-Base interactions energy: -662.064 where: short stacking energy: -264.598 Base-Backbone interact. energy: 4.724 local terms energy: -289.287362 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -925.477509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.477509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.477509 (E_RNA) where: Base-Base interactions energy: -620.653 where: short stacking energy: -260.068 Base-Backbone interact. energy: -0.805 local terms energy: -304.019284 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -74.895 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -854.944159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.944159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.944159 (E_RNA) where: Base-Base interactions energy: -587.616 where: short stacking energy: -257.371 Base-Backbone interact. energy: -1.221 local terms energy: -266.107319 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -822.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.792316 (E_RNA) where: Base-Base interactions energy: -524.692 where: short stacking energy: -251.362 Base-Backbone interact. energy: -0.680 local terms energy: -297.419894 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -756.869900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.869900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.869900 (E_RNA) where: Base-Base interactions energy: -518.883 where: short stacking energy: -202.128 Base-Backbone interact. energy: 1.391 local terms energy: -239.377757 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -667.299796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.299796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.299796 (E_RNA) where: Base-Base interactions energy: -457.018 where: short stacking energy: -190.107 Base-Backbone interact. energy: -0.272 local terms energy: -210.010523 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -38.662 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -561.400069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400069 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -170.628 Base-Backbone interact. energy: 0.175 local terms energy: -220.548263 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -500.290053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.290053 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -117.233 Base-Backbone interact. energy: 0.003 local terms energy: -186.310404 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -19.393 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -241.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.078451 (E_RNA) where: Base-Base interactions energy: -77.448 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.808 local terms energy: -162.822375 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: 8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1001.520092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.520092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.520092 (E_RNA) where: Base-Base interactions energy: -716.679 where: short stacking energy: -285.341 Base-Backbone interact. energy: 4.874 local terms energy: -289.715426 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -954.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.384633 (E_RNA) where: Base-Base interactions energy: -657.783 where: short stacking energy: -261.246 Base-Backbone interact. energy: -0.217 local terms energy: -296.385046 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -934.387699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.387699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.387699 (E_RNA) where: Base-Base interactions energy: -637.184 where: short stacking energy: -266.230 Base-Backbone interact. energy: 0.275 local terms energy: -297.479268 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -861.125104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.125104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.125104 (E_RNA) where: Base-Base interactions energy: -572.572 where: short stacking energy: -249.863 Base-Backbone interact. energy: -0.358 local terms energy: -288.194858 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -78.027 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: 427 Temperature: 1.100000 Total energy: -857.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.602375 (E_RNA) where: Base-Base interactions energy: -594.248 where: short stacking energy: -274.841 Base-Backbone interact. energy: -0.786 local terms energy: -262.568393 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -82.874 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -766.184188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.184188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.184188 (E_RNA) where: Base-Base interactions energy: -519.258 where: short stacking energy: -207.593 Base-Backbone interact. energy: -1.376 local terms energy: -245.550203 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -51.993 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -677.767074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.767074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.767074 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -200.625 Base-Backbone interact. energy: 1.101 local terms energy: -243.390211 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -572.907848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907848 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.836 local terms energy: -215.956559 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -37.234 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -499.197976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.197976 (E_RNA) where: Base-Base interactions energy: -307.373 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.714 local terms energy: -191.110306 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -249.870838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.870838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.870838 (E_RNA) where: Base-Base interactions energy: -82.798 where: short stacking energy: -78.066 Base-Backbone interact. energy: -1.474 local terms energy: -165.598605 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -971.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.704464 (E_RNA) where: Base-Base interactions energy: -692.936 where: short stacking energy: -272.441 Base-Backbone interact. energy: -1.343 local terms energy: -277.425784 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -965.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.970140 (E_RNA) where: Base-Base interactions energy: -690.079 where: short stacking energy: -278.069 Base-Backbone interact. energy: 4.668 local terms energy: -280.559081 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -935.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.675634 (E_RNA) where: Base-Base interactions energy: -649.526 where: short stacking energy: -261.100 Base-Backbone interact. energy: -0.154 local terms energy: -285.995874 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -84.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -851.013521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.013521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.013521 (E_RNA) where: Base-Base interactions energy: -552.400 where: short stacking energy: -256.803 Base-Backbone interact. energy: -1.059 local terms energy: -297.554788 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -86.426 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -857.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.179749 (E_RNA) where: Base-Base interactions energy: -570.659 where: short stacking energy: -250.112 Base-Backbone interact. energy: -0.310 local terms energy: -286.211388 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -80.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -764.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.823372 (E_RNA) where: Base-Base interactions energy: -532.293 where: short stacking energy: -214.253 Base-Backbone interact. energy: -0.531 local terms energy: -231.999097 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -689.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.909356 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -179.723 Base-Backbone interact. energy: 0.812 local terms energy: -230.517982 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -569.806565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806565 (E_RNA) where: Base-Base interactions energy: -355.736 where: short stacking energy: -161.260 Base-Backbone interact. energy: 0.060 local terms energy: -214.131401 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -528.290801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.290801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.290801 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -138.033 Base-Backbone interact. energy: -1.884 local terms energy: -191.010015 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -21.033 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -240.640752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.640752 (E_RNA) where: Base-Base interactions energy: -77.737 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.987 local terms energy: -161.917056 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: 14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -961.932425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.932425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.932425 (E_RNA) where: Base-Base interactions energy: -661.180 where: short stacking energy: -266.254 Base-Backbone interact. energy: -1.278 local terms energy: -299.474392 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -76.681 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -954.953551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.953551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.953551 (E_RNA) where: Base-Base interactions energy: -660.474 where: short stacking energy: -259.879 Base-Backbone interact. energy: -2.697 local terms energy: -291.782510 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -80.709 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -922.044300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.044300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.044300 (E_RNA) where: Base-Base interactions energy: -651.341 where: short stacking energy: -238.876 Base-Backbone interact. energy: 4.039 local terms energy: -274.742522 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -67.306 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -862.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.229668 (E_RNA) where: Base-Base interactions energy: -582.367 where: short stacking energy: -257.747 Base-Backbone interact. energy: -2.009 local terms energy: -277.853845 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -859.807080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.807080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.807080 (E_RNA) where: Base-Base interactions energy: -584.930 where: short stacking energy: -250.242 Base-Backbone interact. energy: -1.368 local terms energy: -273.508332 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -793.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.630010 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -216.240 Base-Backbone interact. energy: -0.680 local terms energy: -242.214642 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -57.917 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -649.478245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.478245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.478245 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -161.802 Base-Backbone interact. energy: 0.858 local terms energy: -225.660465 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -554.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731183 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -153.688 Base-Backbone interact. energy: 5.696 local terms energy: -210.269693 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -503.357336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.357336 (E_RNA) where: Base-Base interactions energy: -319.839 where: short stacking energy: -151.971 Base-Backbone interact. energy: 0.261 local terms energy: -183.778772 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -248.079256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.079256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.079256 (E_RNA) where: Base-Base interactions energy: -88.555 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.430 local terms energy: -159.094568 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -5.109 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -969.805677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.805677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.805677 (E_RNA) where: Base-Base interactions energy: -667.867 where: short stacking energy: -266.325 Base-Backbone interact. energy: -1.452 local terms energy: -300.486339 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -78.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -959.273672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.273672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.273672 (E_RNA) where: Base-Base interactions energy: -667.648 where: short stacking energy: -272.355 Base-Backbone interact. energy: -0.485 local terms energy: -291.140396 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -78.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -905.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.429164 (E_RNA) where: Base-Base interactions energy: -633.944 where: short stacking energy: -252.108 Base-Backbone interact. energy: 4.085 local terms energy: -275.569902 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -832.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.856948 (E_RNA) where: Base-Base interactions energy: -552.328 where: short stacking energy: -252.036 Base-Backbone interact. energy: -1.008 local terms energy: -279.521383 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -829.959353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.959353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.959353 (E_RNA) where: Base-Base interactions energy: -546.332 where: short stacking energy: -250.210 Base-Backbone interact. energy: 0.683 local terms energy: -284.310748 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -72.966 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -774.327153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.327153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.327153 (E_RNA) where: Base-Base interactions energy: -533.472 where: short stacking energy: -207.582 Base-Backbone interact. energy: -0.000 local terms energy: -240.855497 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -50.140 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -615.784502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.784502 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.642 local terms energy: -222.635021 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -32.404 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -531.764718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764718 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -142.275 Base-Backbone interact. energy: -2.468 local terms energy: -184.895270 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -511.271708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.271708 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.195 local terms energy: -176.953430 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -21.909 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -251.483172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.483172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483172 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.639 local terms energy: -152.395660 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -964.965998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.965998 (E_RNA) where: Base-Base interactions energy: -665.740 where: short stacking energy: -284.801 Base-Backbone interact. energy: -1.651 local terms energy: -297.574953 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -82.181 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: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -977.512350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.512350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.512350 (E_RNA) where: Base-Base interactions energy: -662.577 where: short stacking energy: -274.548 Base-Backbone interact. energy: -0.739 local terms energy: -314.195649 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -85.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -901.766680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.766680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.766680 (E_RNA) where: Base-Base interactions energy: -623.897 where: short stacking energy: -255.035 Base-Backbone interact. energy: 6.528 local terms energy: -284.397093 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -72.157 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -833.644936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.644936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.644936 (E_RNA) where: Base-Base interactions energy: -541.556 where: short stacking energy: -262.150 Base-Backbone interact. energy: -0.191 local terms energy: -291.898313 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -803.864612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.864612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.864612 (E_RNA) where: Base-Base interactions energy: -513.628 where: short stacking energy: -231.819 Base-Backbone interact. energy: -0.593 local terms energy: -289.643809 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -775.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.978917 (E_RNA) where: Base-Base interactions energy: -531.101 where: short stacking energy: -212.263 Base-Backbone interact. energy: -1.149 local terms energy: -243.728127 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -651.281948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.281948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.281948 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -169.237 Base-Backbone interact. energy: -1.325 local terms energy: -216.975907 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -547.996128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996128 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -164.765 Base-Backbone interact. energy: -1.292 local terms energy: -208.763380 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -521.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.137942 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -131.289 Base-Backbone interact. energy: 1.572 local terms energy: -187.136391 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -242.398907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.398907 (E_RNA) where: Base-Base interactions energy: -86.419 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.290 local terms energy: -154.689738 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -994.211638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.211638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.211638 (E_RNA) where: Base-Base interactions energy: -686.728 where: short stacking energy: -279.820 Base-Backbone interact. energy: 0.497 local terms energy: -307.980875 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -976.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.681092 (E_RNA) where: Base-Base interactions energy: -679.079 where: short stacking energy: -269.919 Base-Backbone interact. energy: -0.878 local terms energy: -296.723539 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -930.445648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.445648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.445648 (E_RNA) where: Base-Base interactions energy: -673.651 where: short stacking energy: -266.865 Base-Backbone interact. energy: 5.038 local terms energy: -261.833345 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -69.631 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -863.475047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.475047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.475047 (E_RNA) where: Base-Base interactions energy: -586.986 where: short stacking energy: -255.083 Base-Backbone interact. energy: -1.279 local terms energy: -275.210847 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -824.420047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.420047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.420047 (E_RNA) where: Base-Base interactions energy: -540.845 where: short stacking energy: -251.845 Base-Backbone interact. energy: 1.300 local terms energy: -284.874779 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -830.754380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.754380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.754380 (E_RNA) where: Base-Base interactions energy: -580.066 where: short stacking energy: -227.860 Base-Backbone interact. energy: -0.270 local terms energy: -250.418682 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -674.340358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.340358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.340358 (E_RNA) where: Base-Base interactions energy: -462.297 where: short stacking energy: -194.646 Base-Backbone interact. energy: -2.760 local terms energy: -209.283637 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -550.806383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806383 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -146.077 Base-Backbone interact. energy: 0.366 local terms energy: -201.366602 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -27.117 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -525.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653869 (E_RNA) where: Base-Base interactions energy: -326.751 where: short stacking energy: -142.005 Base-Backbone interact. energy: -1.882 local terms energy: -197.020316 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -248.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.405260 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -79.072 Base-Backbone interact. energy: 1.004 local terms energy: -158.288017 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -986.993634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.993634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.993634 (E_RNA) where: Base-Base interactions energy: -671.802 where: short stacking energy: -284.209 Base-Backbone interact. energy: -0.944 local terms energy: -314.247248 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -88.330 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -979.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.464522 (E_RNA) where: Base-Base interactions energy: -688.860 where: short stacking energy: -264.575 Base-Backbone interact. energy: -1.232 local terms energy: -289.373022 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -926.297446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.297446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.297446 (E_RNA) where: Base-Base interactions energy: -651.989 where: short stacking energy: -268.218 Base-Backbone interact. energy: 6.225 local terms energy: -280.532888 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -73.814 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -912.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.655422 (E_RNA) where: Base-Base interactions energy: -627.249 where: short stacking energy: -282.790 Base-Backbone interact. energy: -0.574 local terms energy: -284.831704 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -84.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -771.032291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.032291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.032291 (E_RNA) where: Base-Base interactions energy: -516.220 where: short stacking energy: -230.394 Base-Backbone interact. energy: 0.236 local terms energy: -255.048942 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -68.063 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -855.636276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.636276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.636276 (E_RNA) where: Base-Base interactions energy: -576.631 where: short stacking energy: -232.005 Base-Backbone interact. energy: -3.074 local terms energy: -275.930768 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -677.898165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.898165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.898165 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -190.923 Base-Backbone interact. energy: -3.467 local terms energy: -225.917129 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -45.532 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -544.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003370 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.049 local terms energy: -196.591015 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -530.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240853 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.213 local terms energy: -206.092294 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -242.291089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.291089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.291089 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -78.479 Base-Backbone interact. energy: 0.855 local terms energy: -156.621198 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: 7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1016.023171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.023171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.023171 (E_RNA) where: Base-Base interactions energy: -691.459 where: short stacking energy: -279.136 Base-Backbone interact. energy: -3.842 local terms energy: -320.722567 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -88.313 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -973.832252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.832252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.832252 (E_RNA) where: Base-Base interactions energy: -681.554 where: short stacking energy: -270.902 Base-Backbone interact. energy: -1.103 local terms energy: -291.175819 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -919.324938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.324938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.324938 (E_RNA) where: Base-Base interactions energy: -631.495 where: short stacking energy: -280.386 Base-Backbone interact. energy: -0.878 local terms energy: -286.951881 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -88.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -888.682160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.682160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682160 (E_RNA) where: Base-Base interactions energy: -632.548 where: short stacking energy: -250.009 Base-Backbone interact. energy: 4.460 local terms energy: -260.593692 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -65.002 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -847.487899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.487899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.487899 (E_RNA) where: Base-Base interactions energy: -586.245 where: short stacking energy: -237.481 Base-Backbone interact. energy: -0.234 local terms energy: -261.008863 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -755.901783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.901783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.901783 (E_RNA) where: Base-Base interactions energy: -498.358 where: short stacking energy: -231.839 Base-Backbone interact. energy: -0.433 local terms energy: -257.110488 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -70.976 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -691.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.596334 (E_RNA) where: Base-Base interactions energy: -472.846 where: short stacking energy: -193.118 Base-Backbone interact. energy: -2.934 local terms energy: -215.816476 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -481.809218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809218 (E_RNA) where: Base-Base interactions energy: -301.408 where: short stacking energy: -127.431 Base-Backbone interact. energy: -1.487 local terms energy: -178.914686 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -507.864587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864587 (E_RNA) where: Base-Base interactions energy: -329.015 where: short stacking energy: -133.856 Base-Backbone interact. energy: 0.177 local terms energy: -179.026589 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -222.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774483 (E_RNA) where: Base-Base interactions energy: -67.909 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.706 local terms energy: -154.158904 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: 2.212 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -998.925656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.925656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.925656 (E_RNA) where: Base-Base interactions energy: -689.020 where: short stacking energy: -277.685 Base-Backbone interact. energy: -1.307 local terms energy: -308.598549 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -79.204 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -987.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.688862 (E_RNA) where: Base-Base interactions energy: -676.895 where: short stacking energy: -292.514 Base-Backbone interact. energy: -1.022 local terms energy: -309.771868 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -85.168 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -888.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.058591 (E_RNA) where: Base-Base interactions energy: -598.481 where: short stacking energy: -274.418 Base-Backbone interact. energy: -0.460 local terms energy: -289.117609 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -81.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -880.819043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.819043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.819043 (E_RNA) where: Base-Base interactions energy: -624.169 where: short stacking energy: -245.302 Base-Backbone interact. energy: 1.234 local terms energy: -257.884404 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -64.084 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -872.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.994207 (E_RNA) where: Base-Base interactions energy: -611.929 where: short stacking energy: -244.351 Base-Backbone interact. energy: -0.315 local terms energy: -260.750056 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -64.973 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -744.343599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.343599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.343599 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -213.144 Base-Backbone interact. energy: -0.453 local terms energy: -260.278452 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -681.383210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.383210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.383210 (E_RNA) where: Base-Base interactions energy: -462.795 where: short stacking energy: -191.733 Base-Backbone interact. energy: 0.228 local terms energy: -218.816021 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -526.950132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950132 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -153.505 Base-Backbone interact. energy: 0.638 local terms energy: -202.354874 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -461.237486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.237486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.237486 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -131.408 Base-Backbone interact. energy: 2.015 local terms energy: -174.356244 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -288.881088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.881088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.881088 (E_RNA) where: Base-Base interactions energy: -115.670 where: short stacking energy: -87.334 Base-Backbone interact. energy: 2.443 local terms energy: -175.654166 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -978.474858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.474858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.474858 (E_RNA) where: Base-Base interactions energy: -677.175 where: short stacking energy: -269.197 Base-Backbone interact. energy: -1.478 local terms energy: -299.821535 where: bonds (distance) C4'-P energy: -60.595 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -76.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -983.194224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.194224 (E_RNA) where: Base-Base interactions energy: -691.412 where: short stacking energy: -293.563 Base-Backbone interact. energy: -1.268 local terms energy: -290.514356 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -905.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.616259 (E_RNA) where: Base-Base interactions energy: -634.566 where: short stacking energy: -259.203 Base-Backbone interact. energy: 0.454 local terms energy: -271.504496 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -890.762588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.762588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.762588 (E_RNA) where: Base-Base interactions energy: -606.318 where: short stacking energy: -289.659 Base-Backbone interact. energy: -1.876 local terms energy: -282.569190 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -858.417277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.417277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.417277 (E_RNA) where: Base-Base interactions energy: -581.070 where: short stacking energy: -233.296 Base-Backbone interact. energy: -1.185 local terms energy: -276.162678 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -771.401100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.401100 (E_RNA) where: Base-Base interactions energy: -515.355 where: short stacking energy: -214.231 Base-Backbone interact. energy: -0.342 local terms energy: -255.704000 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -70.751 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -680.035881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.035881 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -183.093 Base-Backbone interact. energy: -2.985 local terms energy: -229.769043 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -549.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078669 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.626 local terms energy: -200.217296 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -40.709 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -446.632455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.632455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.632455 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -130.432 Base-Backbone interact. energy: -3.005 local terms energy: -172.363722 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -231.050952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.050952 (E_RNA) where: Base-Base interactions energy: -79.756 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.269 local terms energy: -151.026066 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -989.917589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.917589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.917589 (E_RNA) where: Base-Base interactions energy: -686.795 where: short stacking energy: -277.718 Base-Backbone interact. energy: -0.633 local terms energy: -302.489103 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -78.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -989.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.232036 (E_RNA) where: Base-Base interactions energy: -693.576 where: short stacking energy: -291.183 Base-Backbone interact. energy: 0.454 local terms energy: -296.109873 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -88.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -908.568525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.568525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.568525 (E_RNA) where: Base-Base interactions energy: -628.681 where: short stacking energy: -268.143 Base-Backbone interact. energy: 1.492 local terms energy: -281.379341 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -863.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.722283 (E_RNA) where: Base-Base interactions energy: -595.572 where: short stacking energy: -234.847 Base-Backbone interact. energy: -0.407 local terms energy: -267.742848 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -65.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -872.882089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.882089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.882089 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -259.457 Base-Backbone interact. energy: -0.225 local terms energy: -287.216831 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -768.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.533527 (E_RNA) where: Base-Base interactions energy: -513.225 where: short stacking energy: -251.245 Base-Backbone interact. energy: -0.264 local terms energy: -255.044347 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -682.487827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.487827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.487827 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -177.384 Base-Backbone interact. energy: 0.449 local terms energy: -229.655240 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -531.223739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223739 (E_RNA) where: Base-Base interactions energy: -330.195 where: short stacking energy: -150.895 Base-Backbone interact. energy: 1.353 local terms energy: -202.381928 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -486.786553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786553 (E_RNA) where: Base-Base interactions energy: -310.042 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.557 local terms energy: -176.187827 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -222.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.745089 (E_RNA) where: Base-Base interactions energy: -77.576 where: short stacking energy: -66.560 Base-Backbone interact. energy: 2.090 local terms energy: -147.259462 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: 16.981 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: 438 Temperature: 0.900000 Total energy: -1009.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.210864 (E_RNA) where: Base-Base interactions energy: -708.033 where: short stacking energy: -285.270 Base-Backbone interact. energy: -0.177 local terms energy: -301.000502 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -85.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -979.493477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.493477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.493477 (E_RNA) where: Base-Base interactions energy: -667.476 where: short stacking energy: -276.177 Base-Backbone interact. energy: -1.217 local terms energy: -310.800187 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -907.498270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.498270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.498270 (E_RNA) where: Base-Base interactions energy: -630.817 where: short stacking energy: -258.962 Base-Backbone interact. energy: -1.522 local terms energy: -275.159128 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -71.890 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -883.716355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.716355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.716355 (E_RNA) where: Base-Base interactions energy: -598.940 where: short stacking energy: -224.798 Base-Backbone interact. energy: -0.328 local terms energy: -284.448837 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -893.982368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.982368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.982368 (E_RNA) where: Base-Base interactions energy: -607.650 where: short stacking energy: -263.769 Base-Backbone interact. energy: 0.324 local terms energy: -286.656262 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -85.084 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -791.680763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.680763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.680763 (E_RNA) where: Base-Base interactions energy: -520.612 where: short stacking energy: -228.202 Base-Backbone interact. energy: 1.436 local terms energy: -272.504248 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -642.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.102579 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -184.468 Base-Backbone interact. energy: -2.434 local terms energy: -208.884339 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -551.374387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374387 (E_RNA) where: Base-Base interactions energy: -342.285 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.026 local terms energy: -209.063005 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -490.189087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189087 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.670 local terms energy: -195.380096 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -261.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.174666 (E_RNA) where: Base-Base interactions energy: -101.224 where: short stacking energy: -67.224 Base-Backbone interact. energy: -1.413 local terms energy: -158.537242 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1022.576873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.576873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.576873 (E_RNA) where: Base-Base interactions energy: -719.970 where: short stacking energy: -290.894 Base-Backbone interact. energy: -1.327 local terms energy: -301.279372 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -901.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.894578 (E_RNA) where: Base-Base interactions energy: -626.401 where: short stacking energy: -270.081 Base-Backbone interact. energy: -0.507 local terms energy: -274.986363 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -63.035 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -945.073932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.073932 (E_RNA) where: Base-Base interactions energy: -651.438 where: short stacking energy: -262.642 Base-Backbone interact. energy: -1.405 local terms energy: -292.230822 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -73.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -878.711850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.711850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.711850 (E_RNA) where: Base-Base interactions energy: -598.993 where: short stacking energy: -254.127 Base-Backbone interact. energy: 0.723 local terms energy: -280.441707 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -76.799 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -873.385456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.385456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.385456 (E_RNA) where: Base-Base interactions energy: -605.219 where: short stacking energy: -263.181 Base-Backbone interact. energy: -0.970 local terms energy: -267.196050 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -84.773 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -792.850249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.850249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.850249 (E_RNA) where: Base-Base interactions energy: -533.958 where: short stacking energy: -231.793 Base-Backbone interact. energy: 2.110 local terms energy: -261.002314 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -589.786376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786376 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -159.129 Base-Backbone interact. energy: -1.127 local terms energy: -211.048661 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -586.152981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152981 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -158.928 Base-Backbone interact. energy: -1.214 local terms energy: -214.650451 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -475.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712571 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -126.428 Base-Backbone interact. energy: -2.185 local terms energy: -178.953268 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -238.365116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.365116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.365116 (E_RNA) where: Base-Base interactions energy: -97.788 where: short stacking energy: -72.944 Base-Backbone interact. energy: -2.005 local terms energy: -138.571970 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: 17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1011.840157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.840157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.840157 (E_RNA) where: Base-Base interactions energy: -692.003 where: short stacking energy: -280.935 Base-Backbone interact. energy: -0.943 local terms energy: -318.894126 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -965.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.694118 (E_RNA) where: Base-Base interactions energy: -666.983 where: short stacking energy: -261.645 Base-Backbone interact. energy: 0.437 local terms energy: -299.147813 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -935.279886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.279886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.279886 (E_RNA) where: Base-Base interactions energy: -656.105 where: short stacking energy: -243.225 Base-Backbone interact. energy: -0.816 local terms energy: -278.358637 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -61.721 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -881.121540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.121540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.121540 (E_RNA) where: Base-Base interactions energy: -620.476 where: short stacking energy: -255.112 Base-Backbone interact. energy: -0.890 local terms energy: -259.755293 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -881.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.592683 (E_RNA) where: Base-Base interactions energy: -588.704 where: short stacking energy: -262.665 Base-Backbone interact. energy: -1.486 local terms energy: -291.402381 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -790.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.562539 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -237.170 Base-Backbone interact. energy: -0.334 local terms energy: -265.511509 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -661.313981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.313981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.313981 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -179.156 Base-Backbone interact. energy: -1.039 local terms energy: -210.274129 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -586.088782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088782 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -163.697 Base-Backbone interact. energy: -1.188 local terms energy: -223.343496 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -33.226 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -515.393025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393025 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -138.212 Base-Backbone interact. energy: 0.874 local terms energy: -189.757028 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -259.563703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.563703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.563703 (E_RNA) where: Base-Base interactions energy: -99.888 where: short stacking energy: -64.619 Base-Backbone interact. energy: -1.825 local terms energy: -157.850994 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: 12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1013.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.575314 (E_RNA) where: Base-Base interactions energy: -699.311 where: short stacking energy: -280.871 Base-Backbone interact. energy: -0.332 local terms energy: -313.931748 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -90.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -934.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.013238 (E_RNA) where: Base-Base interactions energy: -672.472 where: short stacking energy: -267.749 Base-Backbone interact. energy: 4.569 local terms energy: -266.110643 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -930.709740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.709740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.709740 (E_RNA) where: Base-Base interactions energy: -647.107 where: short stacking energy: -259.352 Base-Backbone interact. energy: -1.545 local terms energy: -282.057839 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -870.935529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.935529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.935529 (E_RNA) where: Base-Base interactions energy: -608.411 where: short stacking energy: -251.386 Base-Backbone interact. energy: -0.560 local terms energy: -261.964641 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -68.433 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -868.037006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.037006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.037006 (E_RNA) where: Base-Base interactions energy: -585.102 where: short stacking energy: -256.676 Base-Backbone interact. energy: -0.965 local terms energy: -281.969668 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -85.938 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -816.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.330442 (E_RNA) where: Base-Base interactions energy: -549.482 where: short stacking energy: -241.773 Base-Backbone interact. energy: -0.227 local terms energy: -266.621203 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -677.585540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.585540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.585540 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -193.052 Base-Backbone interact. energy: 0.989 local terms energy: -219.091309 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -37.484 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -601.445444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445444 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.758 local terms energy: -213.482542 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -36.018 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -538.863534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863534 (E_RNA) where: Base-Base interactions energy: -333.220 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.851 local terms energy: -204.792309 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -287.613111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.613111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.613111 (E_RNA) where: Base-Base interactions energy: -129.304 where: short stacking energy: -70.676 Base-Backbone interact. energy: 0.748 local terms energy: -159.057356 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: 4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -968.310404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.310404 (E_RNA) where: Base-Base interactions energy: -680.623 where: short stacking energy: -265.931 Base-Backbone interact. energy: 3.869 local terms energy: -291.556045 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -69.944 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -981.851814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.851814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.851814 (E_RNA) where: Base-Base interactions energy: -677.536 where: short stacking energy: -274.187 Base-Backbone interact. energy: -0.685 local terms energy: -303.630589 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -906.192064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.192064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.192064 (E_RNA) where: Base-Base interactions energy: -619.170 where: short stacking energy: -256.196 Base-Backbone interact. energy: -0.316 local terms energy: -286.706392 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -856.958120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.958120 (E_RNA) where: Base-Base interactions energy: -603.995 where: short stacking energy: -245.581 Base-Backbone interact. energy: -1.210 local terms energy: -251.753213 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -63.237 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -886.697313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.697313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.697313 (E_RNA) where: Base-Base interactions energy: -571.579 where: short stacking energy: -275.721 Base-Backbone interact. energy: -0.098 local terms energy: -315.020762 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -91.860 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -798.300515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.300515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.300515 (E_RNA) where: Base-Base interactions energy: -529.639 where: short stacking energy: -218.892 Base-Backbone interact. energy: -1.199 local terms energy: -267.462081 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -72.557 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -681.043750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.043750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.043750 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -169.535 Base-Backbone interact. energy: -1.453 local terms energy: -233.929711 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -608.277101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.277101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277101 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -174.507 Base-Backbone interact. energy: -2.172 local terms energy: -223.677484 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -537.229825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229825 (E_RNA) where: Base-Base interactions energy: -330.117 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.160 local terms energy: -206.952397 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -235.816380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.816380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.816380 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -59.622 Base-Backbone interact. energy: 0.858 local terms energy: -172.300847 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -963.149755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.149755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.149755 (E_RNA) where: Base-Base interactions energy: -686.315 where: short stacking energy: -271.868 Base-Backbone interact. energy: 8.481 local terms energy: -285.315791 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -982.759449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.759449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.759449 (E_RNA) where: Base-Base interactions energy: -668.111 where: short stacking energy: -291.887 Base-Backbone interact. energy: -1.001 local terms energy: -313.647336 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -87.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -913.891160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.891160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.891160 (E_RNA) where: Base-Base interactions energy: -632.130 where: short stacking energy: -244.946 Base-Backbone interact. energy: -3.747 local terms energy: -278.013885 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -61.189 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -901.589522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.589522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.589522 (E_RNA) where: Base-Base interactions energy: -619.231 where: short stacking energy: -280.471 Base-Backbone interact. energy: -0.982 local terms energy: -281.376472 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -86.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -825.314318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.314318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.314318 (E_RNA) where: Base-Base interactions energy: -587.469 where: short stacking energy: -259.973 Base-Backbone interact. energy: -0.469 local terms energy: -237.376596 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -816.489955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.489955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.489955 (E_RNA) where: Base-Base interactions energy: -552.466 where: short stacking energy: -248.063 Base-Backbone interact. energy: -1.408 local terms energy: -262.615650 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -73.186 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -678.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.422782 (E_RNA) where: Base-Base interactions energy: -449.459 where: short stacking energy: -197.313 Base-Backbone interact. energy: -0.250 local terms energy: -228.713549 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -45.171 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -537.707530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707530 (E_RNA) where: Base-Base interactions energy: -340.839 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.813 local terms energy: -196.055737 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -506.877658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.877658 (E_RNA) where: Base-Base interactions energy: -311.569 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.865 local terms energy: -194.443746 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -251.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.402292 (E_RNA) where: Base-Base interactions energy: -112.204 where: short stacking energy: -55.448 Base-Backbone interact. energy: -1.067 local terms energy: -138.130577 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: 6.614 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -967.131140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.131140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.131140 (E_RNA) where: Base-Base interactions energy: -679.341 where: short stacking energy: -268.749 Base-Backbone interact. energy: 4.880 local terms energy: -292.670523 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -987.187025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.187025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.187025 (E_RNA) where: Base-Base interactions energy: -686.177 where: short stacking energy: -291.465 Base-Backbone interact. energy: -2.441 local terms energy: -298.569077 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -935.951932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.951932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.951932 (E_RNA) where: Base-Base interactions energy: -647.770 where: short stacking energy: -286.922 Base-Backbone interact. energy: -0.574 local terms energy: -287.607658 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -87.330 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: 444 Temperature: 1.050000 Total energy: -898.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.136890 (E_RNA) where: Base-Base interactions energy: -631.573 where: short stacking energy: -247.882 Base-Backbone interact. energy: -2.103 local terms energy: -264.461558 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -64.909 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -828.909760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.909760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.909760 (E_RNA) where: Base-Base interactions energy: -544.547 where: short stacking energy: -252.977 Base-Backbone interact. energy: -0.116 local terms energy: -284.246767 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -73.652 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -798.168631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.168631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.168631 (E_RNA) where: Base-Base interactions energy: -559.958 where: short stacking energy: -227.830 Base-Backbone interact. energy: 0.735 local terms energy: -238.945943 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -62.343 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -697.039700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.039700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.039700 (E_RNA) where: Base-Base interactions energy: -448.979 where: short stacking energy: -188.186 Base-Backbone interact. energy: -0.116 local terms energy: -247.944687 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -547.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144077 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -153.916 Base-Backbone interact. energy: 3.497 local terms energy: -200.086097 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -28.543 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -514.520018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520018 (E_RNA) where: Base-Base interactions energy: -323.419 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.320 local terms energy: -190.780853 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -229.157687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.157687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.157687 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -67.357 Base-Backbone interact. energy: -1.103 local terms energy: -154.991421 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: 11.150 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -953.266023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.266023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.266023 (E_RNA) where: Base-Base interactions energy: -684.344 where: short stacking energy: -255.183 Base-Backbone interact. energy: 4.371 local terms energy: -273.293140 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -71.442 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -942.145207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.145207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.145207 (E_RNA) where: Base-Base interactions energy: -650.237 where: short stacking energy: -301.009 Base-Backbone interact. energy: -0.464 local terms energy: -291.443983 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -91.526 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -950.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.334075 (E_RNA) where: Base-Base interactions energy: -662.503 where: short stacking energy: -267.403 Base-Backbone interact. energy: -1.602 local terms energy: -286.229663 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -879.501302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.501302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.501302 (E_RNA) where: Base-Base interactions energy: -608.049 where: short stacking energy: -225.600 Base-Backbone interact. energy: -2.246 local terms energy: -269.205662 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -850.326714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.326714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.326714 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -255.617 Base-Backbone interact. energy: -0.926 local terms energy: -280.303667 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -802.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.747225 (E_RNA) where: Base-Base interactions energy: -559.662 where: short stacking energy: -216.692 Base-Backbone interact. energy: -0.935 local terms energy: -242.150423 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -646.376169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.376169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.376169 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -182.826 Base-Backbone interact. energy: -1.764 local terms energy: -206.978970 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -483.167325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.167325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167325 (E_RNA) where: Base-Base interactions energy: -295.212 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.723 local terms energy: -187.232417 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -551.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321436 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.342 local terms energy: -184.162031 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -244.062337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062337 (E_RNA) where: Base-Base interactions energy: -91.079 where: short stacking energy: -75.931 Base-Backbone interact. energy: 6.566 local terms energy: -159.549537 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: 10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -976.931853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.931853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.931853 (E_RNA) where: Base-Base interactions energy: -651.142 where: short stacking energy: -304.169 Base-Backbone interact. energy: -1.038 local terms energy: -324.752086 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -93.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -942.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.375562 (E_RNA) where: Base-Base interactions energy: -668.737 where: short stacking energy: -258.710 Base-Backbone interact. energy: 6.287 local terms energy: -279.925829 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -941.457126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.457126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.457126 (E_RNA) where: Base-Base interactions energy: -645.661 where: short stacking energy: -262.581 Base-Backbone interact. energy: -1.451 local terms energy: -294.344670 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -875.037036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.037036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.037036 (E_RNA) where: Base-Base interactions energy: -596.045 where: short stacking energy: -239.278 Base-Backbone interact. energy: -2.607 local terms energy: -276.384764 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -835.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.046677 (E_RNA) where: Base-Base interactions energy: -552.447 where: short stacking energy: -242.273 Base-Backbone interact. energy: -0.353 local terms energy: -282.247393 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -815.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.142741 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -225.589 Base-Backbone interact. energy: -1.698 local terms energy: -246.017617 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -663.621554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.621554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.621554 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -176.224 Base-Backbone interact. energy: -0.077 local terms energy: -238.266399 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.148541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148541 (E_RNA) where: Base-Base interactions energy: -341.400 where: short stacking energy: -149.199 Base-Backbone interact. energy: 0.826 local terms energy: -207.574549 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -533.115338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.115338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.115338 (E_RNA) where: Base-Base interactions energy: -333.210 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.672 local terms energy: -199.232691 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -236.090067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.090067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.090067 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -57.095 Base-Backbone interact. energy: -1.751 local terms energy: -160.567787 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: 15.492 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -967.811944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.811944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.811944 (E_RNA) where: Base-Base interactions energy: -648.587 where: short stacking energy: -290.569 Base-Backbone interact. energy: -0.181 local terms energy: -319.044399 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -975.793904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.793904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.793904 (E_RNA) where: Base-Base interactions energy: -681.588 where: short stacking energy: -268.188 Base-Backbone interact. energy: -1.275 local terms energy: -292.931559 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -930.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.545064 (E_RNA) where: Base-Base interactions energy: -657.787 where: short stacking energy: -243.110 Base-Backbone interact. energy: -0.300 local terms energy: -272.458535 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -860.324169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.324169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.324169 (E_RNA) where: Base-Base interactions energy: -601.883 where: short stacking energy: -238.071 Base-Backbone interact. energy: -1.493 local terms energy: -256.947925 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -818.785239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.785239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.785239 (E_RNA) where: Base-Base interactions energy: -542.373 where: short stacking energy: -252.145 Base-Backbone interact. energy: -0.547 local terms energy: -275.865386 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -828.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.999497 (E_RNA) where: Base-Base interactions energy: -566.009 where: short stacking energy: -224.226 Base-Backbone interact. energy: -0.473 local terms energy: -262.517954 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -653.710688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.710688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.710688 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -189.947 Base-Backbone interact. energy: -1.025 local terms energy: -223.517742 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -577.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253077 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -169.567 Base-Backbone interact. energy: 2.310 local terms energy: -206.166750 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -39.343 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -521.988933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.988933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988933 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -149.021 Base-Backbone interact. energy: -1.085 local terms energy: -200.832889 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -255.259170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.259170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.259170 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.885 local terms energy: -175.389619 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -24.457 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1013.456672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.456672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.456672 (E_RNA) where: Base-Base interactions energy: -704.455 where: short stacking energy: -284.943 Base-Backbone interact. energy: -1.663 local terms energy: -307.338871 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -940.959605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.959605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.959605 (E_RNA) where: Base-Base interactions energy: -638.455 where: short stacking energy: -292.226 Base-Backbone interact. energy: -1.240 local terms energy: -301.264594 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -91.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -930.050257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.050257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.050257 (E_RNA) where: Base-Base interactions energy: -663.452 where: short stacking energy: -255.949 Base-Backbone interact. energy: 9.349 local terms energy: -275.947158 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -71.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -900.092331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.092331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.092331 (E_RNA) where: Base-Base interactions energy: -617.213 where: short stacking energy: -240.160 Base-Backbone interact. energy: -1.993 local terms energy: -280.886651 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -819.887492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.887492 (E_RNA) where: Base-Base interactions energy: -541.438 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.124 local terms energy: -278.325787 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -782.460303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.460303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.460303 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -235.610 Base-Backbone interact. energy: -1.266 local terms energy: -256.699546 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -668.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.277346 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -176.774 Base-Backbone interact. energy: -1.600 local terms energy: -242.597616 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -40.205 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -537.090272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090272 (E_RNA) where: Base-Base interactions energy: -330.302 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.938 local terms energy: -205.850379 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -34.811 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -534.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513504 (E_RNA) where: Base-Base interactions energy: -340.519 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.365 local terms energy: -193.628868 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -26.059 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: 448 Temperature: 1.350000 Total energy: -250.773657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773657 (E_RNA) where: Base-Base interactions energy: -95.590 where: short stacking energy: -76.319 Base-Backbone interact. energy: -0.313 local terms energy: -154.870538 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -21.564 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1021.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.147192 (E_RNA) where: Base-Base interactions energy: -713.231 where: short stacking energy: -302.850 Base-Backbone interact. energy: -1.394 local terms energy: -306.522788 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -95.085 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: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -961.009644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.009644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.009644 (E_RNA) where: Base-Base interactions energy: -646.388 where: short stacking energy: -302.150 Base-Backbone interact. energy: -0.808 local terms energy: -313.813612 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -96.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -906.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.906086 (E_RNA) where: Base-Base interactions energy: -621.134 where: short stacking energy: -248.426 Base-Backbone interact. energy: -1.035 local terms energy: -284.737799 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -70.167 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -898.813097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.813097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.813097 (E_RNA) where: Base-Base interactions energy: -624.472 where: short stacking energy: -246.833 Base-Backbone interact. energy: -0.900 local terms energy: -273.440552 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -857.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.195878 (E_RNA) where: Base-Base interactions energy: -575.141 where: short stacking energy: -219.575 Base-Backbone interact. energy: -1.509 local terms energy: -280.546346 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -67.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -775.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.346318 (E_RNA) where: Base-Base interactions energy: -529.932 where: short stacking energy: -248.033 Base-Backbone interact. energy: -0.769 local terms energy: -244.645676 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -53.746 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -656.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.363583 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -196.829 Base-Backbone interact. energy: 2.017 local terms energy: -224.191039 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -46.841 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -559.467382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467382 (E_RNA) where: Base-Base interactions energy: -349.415 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.118 local terms energy: -209.934350 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -516.397747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.397747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.397747 (E_RNA) where: Base-Base interactions energy: -338.340 where: short stacking energy: -133.698 Base-Backbone interact. energy: 6.884 local terms energy: -184.941288 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -288.226715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.226715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.226715 (E_RNA) where: Base-Base interactions energy: -124.433 where: short stacking energy: -87.129 Base-Backbone interact. energy: 9.828 local terms energy: -173.621280 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1005.414447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.414447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.414447 (E_RNA) where: Base-Base interactions energy: -691.752 where: short stacking energy: -275.670 Base-Backbone interact. energy: -0.597 local terms energy: -313.065166 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -93.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -952.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.578207 (E_RNA) where: Base-Base interactions energy: -631.920 where: short stacking energy: -309.959 Base-Backbone interact. energy: -1.190 local terms energy: -319.467743 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -72.088 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -96.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -925.143801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.143801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.143801 (E_RNA) where: Base-Base interactions energy: -641.460 where: short stacking energy: -258.634 Base-Backbone interact. energy: -0.180 local terms energy: -283.503939 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -68.848 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: 450 Temperature: 1.050000 Total energy: -880.681971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.681971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.681971 (E_RNA) where: Base-Base interactions energy: -597.738 where: short stacking energy: -232.665 Base-Backbone interact. energy: -1.139 local terms energy: -281.804088 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -847.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.546099 (E_RNA) where: Base-Base interactions energy: -593.490 where: short stacking energy: -235.276 Base-Backbone interact. energy: -0.317 local terms energy: -253.738606 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -59.959 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -782.655712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.655712 (E_RNA) where: Base-Base interactions energy: -512.702 where: short stacking energy: -231.807 Base-Backbone interact. energy: -0.218 local terms energy: -269.735979 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -643.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.993928 (E_RNA) where: Base-Base interactions energy: -457.480 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.298 local terms energy: -186.216831 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -39.960 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -535.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.541256 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -154.003 Base-Backbone interact. energy: 0.785 local terms energy: -202.996272 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -522.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591051 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.856 local terms energy: -188.781643 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -19.082 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -229.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.675546 (E_RNA) where: Base-Base interactions energy: -78.935 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.765 local terms energy: -149.975082 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1003.249039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.249039 (E_RNA) where: Base-Base interactions energy: -683.658 where: short stacking energy: -289.226 Base-Backbone interact. energy: -0.931 local terms energy: -318.659543 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -91.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -958.962108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.962108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.962108 (E_RNA) where: Base-Base interactions energy: -660.793 where: short stacking energy: -268.992 Base-Backbone interact. energy: -0.416 local terms energy: -297.753034 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -78.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -924.814349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.814349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.814349 (E_RNA) where: Base-Base interactions energy: -617.649 where: short stacking energy: -288.712 Base-Backbone interact. energy: -1.307 local terms energy: -305.857690 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -89.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -889.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.210199 (E_RNA) where: Base-Base interactions energy: -626.916 where: short stacking energy: -230.349 Base-Backbone interact. energy: -2.900 local terms energy: -259.394108 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -846.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.143180 (E_RNA) where: Base-Base interactions energy: -599.280 where: short stacking energy: -240.772 Base-Backbone interact. energy: -0.864 local terms energy: -245.998494 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -750.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.216438 (E_RNA) where: Base-Base interactions energy: -486.791 where: short stacking energy: -210.801 Base-Backbone interact. energy: -0.407 local terms energy: -263.019029 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -661.680479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.680479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.680479 (E_RNA) where: Base-Base interactions energy: -451.164 where: short stacking energy: -173.752 Base-Backbone interact. energy: -1.278 local terms energy: -209.238411 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -47.474 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -488.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383620 (E_RNA) where: Base-Base interactions energy: -286.505 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.791 local terms energy: -201.088338 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -538.415245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415245 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -139.751 Base-Backbone interact. energy: -1.498 local terms energy: -209.641955 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -231.085038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.085038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085038 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -68.074 Base-Backbone interact. energy: 1.495 local terms energy: -152.317404 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -996.816158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.816158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.816158 (E_RNA) where: Base-Base interactions energy: -679.646 where: short stacking energy: -287.038 Base-Backbone interact. energy: -1.355 local terms energy: -315.815992 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -83.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -954.934935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.934935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.934935 (E_RNA) where: Base-Base interactions energy: -659.381 where: short stacking energy: -269.704 Base-Backbone interact. energy: -0.977 local terms energy: -294.577044 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -944.562464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.562464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.562464 (E_RNA) where: Base-Base interactions energy: -623.911 where: short stacking energy: -290.848 Base-Backbone interact. energy: -0.641 local terms energy: -320.010416 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -100.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -923.836072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.836072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.836072 (E_RNA) where: Base-Base interactions energy: -652.675 where: short stacking energy: -260.078 Base-Backbone interact. energy: -1.534 local terms energy: -269.626793 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -857.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.010226 (E_RNA) where: Base-Base interactions energy: -578.202 where: short stacking energy: -246.850 Base-Backbone interact. energy: 0.003 local terms energy: -278.811267 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -765.155026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.155026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.155026 (E_RNA) where: Base-Base interactions energy: -483.609 where: short stacking energy: -230.818 Base-Backbone interact. energy: -0.282 local terms energy: -281.264318 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -65.239 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -664.950836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.950836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.950836 (E_RNA) where: Base-Base interactions energy: -456.441 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.545 local terms energy: -207.965580 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -38.305 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -475.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797627 (E_RNA) where: Base-Base interactions energy: -294.297 where: short stacking energy: -136.283 Base-Backbone interact. energy: 0.430 local terms energy: -181.930807 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -512.719358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.719358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719358 (E_RNA) where: Base-Base interactions energy: -317.475 where: short stacking energy: -142.349 Base-Backbone interact. energy: 0.478 local terms energy: -195.722444 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -29.221 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -244.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.773321 (E_RNA) where: Base-Base interactions energy: -91.693 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.108 local terms energy: -152.972077 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: 0.794 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1004.334018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.334018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.334018 (E_RNA) where: Base-Base interactions energy: -701.440 where: short stacking energy: -286.564 Base-Backbone interact. energy: -1.656 local terms energy: -301.238207 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -962.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.496692 (E_RNA) where: Base-Base interactions energy: -671.651 where: short stacking energy: -255.427 Base-Backbone interact. energy: -0.220 local terms energy: -290.625428 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -921.209747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.209747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.209747 (E_RNA) where: Base-Base interactions energy: -601.837 where: short stacking energy: -272.413 Base-Backbone interact. energy: -1.975 local terms energy: -317.397472 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -943.907162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.907162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.907162 (E_RNA) where: Base-Base interactions energy: -656.586 where: short stacking energy: -264.186 Base-Backbone interact. energy: -0.173 local terms energy: -287.148554 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -79.027 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -834.818226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.818226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.818226 (E_RNA) where: Base-Base interactions energy: -564.909 where: short stacking energy: -231.185 Base-Backbone interact. energy: -1.030 local terms energy: -268.879199 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -722.213274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.213274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.213274 (E_RNA) where: Base-Base interactions energy: -470.627 where: short stacking energy: -199.713 Base-Backbone interact. energy: 0.227 local terms energy: -251.814142 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -603.784959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784959 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -168.265 Base-Backbone interact. energy: 1.960 local terms energy: -223.375937 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -532.464866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464866 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.193 local terms energy: -194.497788 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -482.090133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.090133 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -153.056 Base-Backbone interact. energy: 0.368 local terms energy: -187.621314 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -248.734673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.734673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.734673 (E_RNA) where: Base-Base interactions energy: -83.286 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.643 local terms energy: -164.805858 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -3.303 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1003.798191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.798191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.798191 (E_RNA) where: Base-Base interactions energy: -703.356 where: short stacking energy: -287.246 Base-Backbone interact. energy: -0.036 local terms energy: -300.406279 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -85.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -970.084732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.084732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.084732 (E_RNA) where: Base-Base interactions energy: -685.058 where: short stacking energy: -282.118 Base-Backbone interact. energy: -1.957 local terms energy: -283.069377 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -912.115347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.115347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.115347 (E_RNA) where: Base-Base interactions energy: -644.282 where: short stacking energy: -264.459 Base-Backbone interact. energy: -0.475 local terms energy: -267.359045 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -893.500742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.500742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.500742 (E_RNA) where: Base-Base interactions energy: -602.006 where: short stacking energy: -285.978 Base-Backbone interact. energy: -0.439 local terms energy: -291.055414 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -93.852 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -741.357464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.357464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357464 (E_RNA) where: Base-Base interactions energy: -492.481 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.944 local terms energy: -247.931581 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -58.142 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -814.118605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.118605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.118605 (E_RNA) where: Base-Base interactions energy: -545.387 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.558 local terms energy: -268.173564 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -609.135772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135772 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -151.978 Base-Backbone interact. energy: 1.470 local terms energy: -237.478451 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -34.882 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.311005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311005 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.956 local terms energy: -204.720997 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -454.718133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718133 (E_RNA) where: Base-Base interactions energy: -270.346 where: short stacking energy: -129.496 Base-Backbone interact. energy: -1.736 local terms energy: -182.636264 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -25.608 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: 454 Temperature: 1.350000 Total energy: -228.550032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.550032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.550032 (E_RNA) where: Base-Base interactions energy: -64.736 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.808 local terms energy: -163.006547 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: 8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1011.634747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.634747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.634747 (E_RNA) where: Base-Base interactions energy: -692.933 where: short stacking energy: -290.451 Base-Backbone interact. energy: -1.090 local terms energy: -317.611947 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -89.342 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -960.225656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.225656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.225656 (E_RNA) where: Base-Base interactions energy: -679.724 where: short stacking energy: -267.265 Base-Backbone interact. energy: -1.347 local terms energy: -279.154932 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -74.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -924.427535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.427535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.427535 (E_RNA) where: Base-Base interactions energy: -659.465 where: short stacking energy: -248.828 Base-Backbone interact. energy: -3.146 local terms energy: -261.816521 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -884.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.124973 (E_RNA) where: Base-Base interactions energy: -602.362 where: short stacking energy: -262.211 Base-Backbone interact. energy: -1.813 local terms energy: -279.949785 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -763.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.336855 (E_RNA) where: Base-Base interactions energy: -503.633 where: short stacking energy: -216.472 Base-Backbone interact. energy: -0.610 local terms energy: -259.093509 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -59.196 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: 455 Temperature: 1.150000 Total energy: -797.991346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.991346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.991346 (E_RNA) where: Base-Base interactions energy: -559.137 where: short stacking energy: -240.893 Base-Backbone interact. energy: -0.510 local terms energy: -238.343809 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -62.600 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -602.016767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016767 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.587 local terms energy: -226.005310 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -551.127687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127687 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -167.571 Base-Backbone interact. energy: 0.669 local terms energy: -201.915779 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -487.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848371 (E_RNA) where: Base-Base interactions energy: -294.822 where: short stacking energy: -139.050 Base-Backbone interact. energy: 6.402 local terms energy: -199.428413 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -234.232321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.232321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.232321 (E_RNA) where: Base-Base interactions energy: -87.244 where: short stacking energy: -60.296 Base-Backbone interact. energy: -1.005 local terms energy: -145.983666 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: 1.529 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -991.053479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.053479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.053479 (E_RNA) where: Base-Base interactions energy: -682.630 where: short stacking energy: -291.954 Base-Backbone interact. energy: -0.896 local terms energy: -307.527416 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -86.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -972.640053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.640053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.640053 (E_RNA) where: Base-Base interactions energy: -679.310 where: short stacking energy: -277.534 Base-Backbone interact. energy: 4.593 local terms energy: -297.922918 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -75.253 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -891.410891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.410891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.410891 (E_RNA) where: Base-Base interactions energy: -609.173 where: short stacking energy: -268.144 Base-Backbone interact. energy: -1.583 local terms energy: -280.655494 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -78.184 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -898.927314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.927314 (E_RNA) where: Base-Base interactions energy: -620.515 where: short stacking energy: -257.128 Base-Backbone interact. energy: -0.272 local terms energy: -278.140546 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -777.851820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.851820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.851820 (E_RNA) where: Base-Base interactions energy: -512.183 where: short stacking energy: -222.451 Base-Backbone interact. energy: -0.709 local terms energy: -264.959571 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -793.383034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.383034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.383034 (E_RNA) where: Base-Base interactions energy: -531.836 where: short stacking energy: -228.404 Base-Backbone interact. energy: -0.183 local terms energy: -261.363124 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -572.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111926 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -164.919 Base-Backbone interact. energy: 1.869 local terms energy: -191.722320 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -27.781 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -598.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467833 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.504 local terms energy: -227.782700 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -32.604 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -470.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801305 (E_RNA) where: Base-Base interactions energy: -292.424 where: short stacking energy: -132.586 Base-Backbone interact. energy: -1.339 local terms energy: -177.038631 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -235.406507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.406507 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -61.450 Base-Backbone interact. energy: 0.297 local terms energy: -164.474916 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: 2.763 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -989.061922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.061922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.061922 (E_RNA) where: Base-Base interactions energy: -686.584 where: short stacking energy: -283.145 Base-Backbone interact. energy: -0.241 local terms energy: -302.236629 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -85.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -956.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.998236 (E_RNA) where: Base-Base interactions energy: -658.480 where: short stacking energy: -267.216 Base-Backbone interact. energy: -0.236 local terms energy: -298.282078 where: bonds (distance) C4'-P energy: -66.055 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -922.313220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.313220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.313220 (E_RNA) where: Base-Base interactions energy: -622.429 where: short stacking energy: -281.655 Base-Backbone interact. energy: -2.077 local terms energy: -297.806659 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -88.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -889.304641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.304641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.304641 (E_RNA) where: Base-Base interactions energy: -620.441 where: short stacking energy: -235.927 Base-Backbone interact. energy: -2.104 local terms energy: -266.760031 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -778.904941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.904941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.904941 (E_RNA) where: Base-Base interactions energy: -516.292 where: short stacking energy: -217.382 Base-Backbone interact. energy: 0.541 local terms energy: -263.154456 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -782.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.064714 (E_RNA) where: Base-Base interactions energy: -526.053 where: short stacking energy: -206.538 Base-Backbone interact. energy: -0.474 local terms energy: -255.537698 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -610.212520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.212520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212520 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.667 local terms energy: -204.067154 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -606.201442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201442 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -188.557 Base-Backbone interact. energy: 6.693 local terms energy: -210.086648 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -444.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227847 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -131.713 Base-Backbone interact. energy: 2.473 local terms energy: -199.390777 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -247.504043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.504043 (E_RNA) where: Base-Base interactions energy: -99.296 where: short stacking energy: -72.570 Base-Backbone interact. energy: 0.585 local terms energy: -148.792669 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: 4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -986.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.690977 (E_RNA) where: Base-Base interactions energy: -679.652 where: short stacking energy: -286.055 Base-Backbone interact. energy: -2.341 local terms energy: -304.697049 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -91.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -972.548934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.548934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.548934 (E_RNA) where: Base-Base interactions energy: -688.995 where: short stacking energy: -282.842 Base-Backbone interact. energy: 1.153 local terms energy: -284.707033 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -76.176 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -928.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.575311 (E_RNA) where: Base-Base interactions energy: -645.860 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.358 local terms energy: -282.357159 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -71.267 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -897.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.278183 (E_RNA) where: Base-Base interactions energy: -609.403 where: short stacking energy: -268.670 Base-Backbone interact. energy: -1.207 local terms energy: -286.668735 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -788.757111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.757111 (E_RNA) where: Base-Base interactions energy: -525.286 where: short stacking energy: -220.452 Base-Backbone interact. energy: 0.503 local terms energy: -263.974055 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -750.648258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.648258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.648258 (E_RNA) where: Base-Base interactions energy: -491.780 where: short stacking energy: -219.315 Base-Backbone interact. energy: -0.169 local terms energy: -258.699304 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -555.738759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738759 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -152.457 Base-Backbone interact. energy: -1.368 local terms energy: -225.443683 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -544.325792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.325792 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -153.805 Base-Backbone interact. energy: -1.163 local terms energy: -190.092326 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -27.162 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -484.701990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.701990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701990 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -116.804 Base-Backbone interact. energy: -1.811 local terms energy: -208.548800 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -24.227 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -228.343048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.343048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.343048 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -44.214 Base-Backbone interact. energy: -1.526 local terms energy: -154.842538 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: 9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -994.160092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.160092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.160092 (E_RNA) where: Base-Base interactions energy: -703.731 where: short stacking energy: -269.223 Base-Backbone interact. energy: -1.702 local terms energy: -288.726673 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -978.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.332043 (E_RNA) where: Base-Base interactions energy: -673.722 where: short stacking energy: -262.387 Base-Backbone interact. energy: 2.106 local terms energy: -306.716239 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -907.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.040978 (E_RNA) where: Base-Base interactions energy: -634.294 where: short stacking energy: -251.785 Base-Backbone interact. energy: -1.121 local terms energy: -271.625632 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -70.120 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -903.990509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.990509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.990509 (E_RNA) where: Base-Base interactions energy: -597.109 where: short stacking energy: -281.604 Base-Backbone interact. energy: -0.541 local terms energy: -306.340080 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -846.247708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.247708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.247708 (E_RNA) where: Base-Base interactions energy: -588.222 where: short stacking energy: -231.982 Base-Backbone interact. energy: -0.184 local terms energy: -257.841496 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -750.113177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.113177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.113177 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -220.157 Base-Backbone interact. energy: 0.076 local terms energy: -228.960112 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -619.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912524 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -187.770 Base-Backbone interact. energy: -0.526 local terms energy: -210.451321 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -34.915 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -497.226361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.226361 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -147.647 Base-Backbone interact. energy: 2.921 local terms energy: -191.463112 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -24.931 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -528.221502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221502 (E_RNA) where: Base-Base interactions energy: -346.481 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.929 local terms energy: -180.811449 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -236.677122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.677122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.677122 (E_RNA) where: Base-Base interactions energy: -83.928 where: short stacking energy: -63.798 Base-Backbone interact. energy: 0.002 local terms energy: -152.750683 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: 9.380 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1000.785532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.785532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.785532 (E_RNA) where: Base-Base interactions energy: -709.811 where: short stacking energy: -282.579 Base-Backbone interact. energy: -1.524 local terms energy: -289.450938 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -82.907 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -969.311865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.311865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.311865 (E_RNA) where: Base-Base interactions energy: -677.371 where: short stacking energy: -267.439 Base-Backbone interact. energy: -0.716 local terms energy: -291.225284 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -73.630 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -918.074766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.074766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.074766 (E_RNA) where: Base-Base interactions energy: -601.268 where: short stacking energy: -291.265 Base-Backbone interact. energy: -0.767 local terms energy: -316.039634 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -90.653 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -884.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.214030 (E_RNA) where: Base-Base interactions energy: -622.274 where: short stacking energy: -245.345 Base-Backbone interact. energy: -1.625 local terms energy: -260.315373 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -72.565 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -855.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.514436 (E_RNA) where: Base-Base interactions energy: -587.445 where: short stacking energy: -243.313 Base-Backbone interact. energy: -1.016 local terms energy: -267.053435 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -756.430199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.430199 (E_RNA) where: Base-Base interactions energy: -507.356 where: short stacking energy: -227.640 Base-Backbone interact. energy: -0.119 local terms energy: -248.955081 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -629.166564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.166564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.166564 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -177.450 Base-Backbone interact. energy: -0.285 local terms energy: -238.913055 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -476.992500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.992500 (E_RNA) where: Base-Base interactions energy: -279.034 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.349 local terms energy: -197.610095 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -21.619 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -536.455906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455906 (E_RNA) where: Base-Base interactions energy: -354.427 where: short stacking energy: -143.213 Base-Backbone interact. energy: 0.996 local terms energy: -183.024699 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -30.037 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -253.252716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.252716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.252716 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -81.983 Base-Backbone interact. energy: 0.783 local terms energy: -144.405241 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: 14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -977.268699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.268699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.268699 (E_RNA) where: Base-Base interactions energy: -676.946 where: short stacking energy: -275.545 Base-Backbone interact. energy: -0.908 local terms energy: -299.414530 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -82.106 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -959.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.398586 (E_RNA) where: Base-Base interactions energy: -666.792 where: short stacking energy: -266.493 Base-Backbone interact. energy: -1.229 local terms energy: -291.377632 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -912.084989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.084989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.084989 (E_RNA) where: Base-Base interactions energy: -607.442 where: short stacking energy: -282.219 Base-Backbone interact. energy: -0.645 local terms energy: -303.998404 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -89.059 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -902.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.082548 (E_RNA) where: Base-Base interactions energy: -632.973 where: short stacking energy: -246.348 Base-Backbone interact. energy: -2.141 local terms energy: -266.968493 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -71.748 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -848.633549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.633549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.633549 (E_RNA) where: Base-Base interactions energy: -589.664 where: short stacking energy: -232.535 Base-Backbone interact. energy: -0.550 local terms energy: -258.420299 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -786.617121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.617121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.617121 (E_RNA) where: Base-Base interactions energy: -520.869 where: short stacking energy: -233.071 Base-Backbone interact. energy: -0.659 local terms energy: -265.088729 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -593.394892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394892 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -183.538 Base-Backbone interact. energy: -0.373 local terms energy: -222.315482 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -40.793 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -566.662427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662427 (E_RNA) where: Base-Base interactions energy: -346.009 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.372 local terms energy: -220.281449 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -36.412 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -441.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.192212 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.778 local terms energy: -178.824376 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -226.329066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.329066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.329066 (E_RNA) where: Base-Base interactions energy: -77.648 where: short stacking energy: -61.301 Base-Backbone interact. energy: 0.201 local terms energy: -148.881767 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -18.452 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1008.332449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.332449 (E_RNA) where: Base-Base interactions energy: -696.413 where: short stacking energy: -287.832 Base-Backbone interact. energy: -2.242 local terms energy: -309.677254 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -90.405 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -954.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.134618 (E_RNA) where: Base-Base interactions energy: -660.467 where: short stacking energy: -262.494 Base-Backbone interact. energy: -1.975 local terms energy: -291.692730 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -921.078533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.078533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.078533 (E_RNA) where: Base-Base interactions energy: -610.572 where: short stacking energy: -290.306 Base-Backbone interact. energy: -0.498 local terms energy: -310.008534 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -98.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -887.156148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.156148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.156148 (E_RNA) where: Base-Base interactions energy: -615.372 where: short stacking energy: -236.070 Base-Backbone interact. energy: -0.892 local terms energy: -270.892386 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -67.381 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -816.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.027407 (E_RNA) where: Base-Base interactions energy: -552.021 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.403 local terms energy: -263.602967 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -790.867136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.867136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.867136 (E_RNA) where: Base-Base interactions energy: -528.384 where: short stacking energy: -251.998 Base-Backbone interact. energy: 0.703 local terms energy: -263.186527 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -592.455548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455548 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.517 local terms energy: -217.101696 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -604.178039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.178039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178039 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -181.790 Base-Backbone interact. energy: -1.719 local terms energy: -219.129375 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -49.952 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -428.524122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.524122 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -120.586 Base-Backbone interact. energy: 0.326 local terms energy: -190.340481 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -263.995243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.995243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.995243 (E_RNA) where: Base-Base interactions energy: -131.547 where: short stacking energy: -65.615 Base-Backbone interact. energy: -1.007 local terms energy: -131.441098 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: 14.320 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1023.675135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.675135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.675135 (E_RNA) where: Base-Base interactions energy: -709.234 where: short stacking energy: -279.232 Base-Backbone interact. energy: -0.476 local terms energy: -313.964820 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -93.407 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -956.876661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.876661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.876661 (E_RNA) where: Base-Base interactions energy: -679.992 where: short stacking energy: -267.317 Base-Backbone interact. energy: -0.830 local terms energy: -276.054731 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -920.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.503657 (E_RNA) where: Base-Base interactions energy: -626.164 where: short stacking energy: -282.222 Base-Backbone interact. energy: -0.190 local terms energy: -294.149174 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -865.972775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.972775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.972775 (E_RNA) where: Base-Base interactions energy: -593.721 where: short stacking energy: -260.353 Base-Backbone interact. energy: -0.754 local terms energy: -271.497738 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -67.403 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -853.998784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.998784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.998784 (E_RNA) where: Base-Base interactions energy: -600.026 where: short stacking energy: -237.463 Base-Backbone interact. energy: -0.869 local terms energy: -253.104079 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -63.280 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: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -747.395729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.395729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.395729 (E_RNA) where: Base-Base interactions energy: -497.489 where: short stacking energy: -222.084 Base-Backbone interact. energy: -1.267 local terms energy: -248.639842 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -63.565 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -587.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.697312 (E_RNA) where: Base-Base interactions energy: -350.633 where: short stacking energy: -162.142 Base-Backbone interact. energy: -1.134 local terms energy: -235.931110 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -36.133 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -578.054716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054716 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -183.321 Base-Backbone interact. energy: 0.385 local terms energy: -229.824830 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -439.358704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.358704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.358704 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -107.389 Base-Backbone interact. energy: 4.424 local terms energy: -189.702506 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -263.277218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.277218 (E_RNA) where: Base-Base interactions energy: -128.577 where: short stacking energy: -79.181 Base-Backbone interact. energy: 1.210 local terms energy: -135.910324 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: 20.120 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1019.461696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.461696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.461696 (E_RNA) where: Base-Base interactions energy: -721.407 where: short stacking energy: -291.261 Base-Backbone interact. energy: 0.311 local terms energy: -298.365392 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -85.526 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -971.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.126532 (E_RNA) where: Base-Base interactions energy: -685.199 where: short stacking energy: -273.222 Base-Backbone interact. energy: -0.891 local terms energy: -285.036393 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -929.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.410487 (E_RNA) where: Base-Base interactions energy: -615.710 where: short stacking energy: -282.733 Base-Backbone interact. energy: -0.288 local terms energy: -313.411924 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -89.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -859.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.544547 (E_RNA) where: Base-Base interactions energy: -588.391 where: short stacking energy: -248.988 Base-Backbone interact. energy: -1.396 local terms energy: -269.757499 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -848.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.250352 (E_RNA) where: Base-Base interactions energy: -591.377 where: short stacking energy: -247.819 Base-Backbone interact. energy: -2.051 local terms energy: -254.822697 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -57.676 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -759.204478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.204478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.204478 (E_RNA) where: Base-Base interactions energy: -509.455 where: short stacking energy: -230.437 Base-Backbone interact. energy: -0.386 local terms energy: -249.364120 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -621.269568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.269568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269568 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -202.949 Base-Backbone interact. energy: 1.238 local terms energy: -230.549012 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -546.070343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070343 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -151.018 Base-Backbone interact. energy: 0.515 local terms energy: -218.438620 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -27.000 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: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -471.220105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.220105 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -109.898 Base-Backbone interact. energy: 1.419 local terms energy: -197.963514 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -287.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020353 (E_RNA) where: Base-Base interactions energy: -131.332 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.235 local terms energy: -155.453296 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1023.372169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.372169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.372169 (E_RNA) where: Base-Base interactions energy: -710.812 where: short stacking energy: -280.835 Base-Backbone interact. energy: -1.284 local terms energy: -311.275904 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -86.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -954.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.351594 (E_RNA) where: Base-Base interactions energy: -670.903 where: short stacking energy: -267.551 Base-Backbone interact. energy: 1.669 local terms energy: -285.117891 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -79.292 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -935.938400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.938400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.938400 (E_RNA) where: Base-Base interactions energy: -622.706 where: short stacking energy: -293.243 Base-Backbone interact. energy: -0.688 local terms energy: -312.544587 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -869.354442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.354442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.354442 (E_RNA) where: Base-Base interactions energy: -605.829 where: short stacking energy: -232.108 Base-Backbone interact. energy: -1.067 local terms energy: -262.458282 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -843.494335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.494335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.494335 (E_RNA) where: Base-Base interactions energy: -583.336 where: short stacking energy: -236.882 Base-Backbone interact. energy: -2.003 local terms energy: -258.155776 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -72.184 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -724.771499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.771499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.771499 (E_RNA) where: Base-Base interactions energy: -475.217 where: short stacking energy: -208.764 Base-Backbone interact. energy: 5.280 local terms energy: -254.834266 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -594.304308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304308 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.038 local terms energy: -224.439832 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -538.017175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017175 (E_RNA) where: Base-Base interactions energy: -333.922 where: short stacking energy: -154.371 Base-Backbone interact. energy: 2.563 local terms energy: -206.657287 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -424.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.597351 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -103.432 Base-Backbone interact. energy: 0.373 local terms energy: -196.001234 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -304.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.153797 (E_RNA) where: Base-Base interactions energy: -141.237 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.383 local terms energy: -162.534378 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -28.578 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1032.126273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.126273 (E_RNA) where: Base-Base interactions energy: -722.008 where: short stacking energy: -267.024 Base-Backbone interact. energy: -0.561 local terms energy: -309.557769 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -87.070 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -932.098325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.098325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.098325 (E_RNA) where: Base-Base interactions energy: -644.763 where: short stacking energy: -261.388 Base-Backbone interact. energy: -0.239 local terms energy: -287.095900 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -937.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.917457 (E_RNA) where: Base-Base interactions energy: -644.182 where: short stacking energy: -293.088 Base-Backbone interact. energy: -2.275 local terms energy: -291.460753 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -86.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -879.440129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.440129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.440129 (E_RNA) where: Base-Base interactions energy: -602.964 where: short stacking energy: -235.804 Base-Backbone interact. energy: 0.941 local terms energy: -277.416633 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -71.679 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -841.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.173742 (E_RNA) where: Base-Base interactions energy: -597.913 where: short stacking energy: -238.589 Base-Backbone interact. energy: -0.221 local terms energy: -243.039702 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -727.856784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.856784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.856784 (E_RNA) where: Base-Base interactions energy: -474.752 where: short stacking energy: -215.493 Base-Backbone interact. energy: -1.134 local terms energy: -251.970434 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -53.414 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -555.703947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703947 (E_RNA) where: Base-Base interactions energy: -338.548 where: short stacking energy: -136.326 Base-Backbone interact. energy: -2.255 local terms energy: -214.901063 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -546.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467054 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -141.064 Base-Backbone interact. energy: -1.817 local terms energy: -208.966489 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -25.604 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -496.555840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555840 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.620 local terms energy: -190.778370 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -292.433898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.433898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.433898 (E_RNA) where: Base-Base interactions energy: -122.930 where: short stacking energy: -77.684 Base-Backbone interact. energy: 0.553 local terms energy: -170.056250 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1000.782582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.782582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.782582 (E_RNA) where: Base-Base interactions energy: -693.540 where: short stacking energy: -287.387 Base-Backbone interact. energy: -1.741 local terms energy: -305.501206 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -84.340 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -958.098924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.098924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.098924 (E_RNA) where: Base-Base interactions energy: -646.111 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.795 local terms energy: -311.193316 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -926.450464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.450464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.450464 (E_RNA) where: Base-Base interactions energy: -636.905 where: short stacking energy: -253.301 Base-Backbone interact. energy: 1.998 local terms energy: -291.543597 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -883.833348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.833348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.833348 (E_RNA) where: Base-Base interactions energy: -629.767 where: short stacking energy: -244.485 Base-Backbone interact. energy: -1.164 local terms energy: -252.901577 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -56.779 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -835.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.482434 (E_RNA) where: Base-Base interactions energy: -556.114 where: short stacking energy: -237.465 Base-Backbone interact. energy: -1.928 local terms energy: -277.439812 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -734.459868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.459868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.459868 (E_RNA) where: Base-Base interactions energy: -480.945 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.286 local terms energy: -253.228029 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -588.566077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566077 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.107 local terms energy: -215.154790 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -535.121386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121386 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.529 local terms energy: -210.678725 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -514.436240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.436240 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -123.278 Base-Backbone interact. energy: 3.732 local terms energy: -212.985019 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -310.504833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504833 (E_RNA) where: Base-Base interactions energy: -150.407 where: short stacking energy: -85.848 Base-Backbone interact. energy: -1.013 local terms energy: -159.084240 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -985.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.465330 (E_RNA) where: Base-Base interactions energy: -692.061 where: short stacking energy: -272.622 Base-Backbone interact. energy: -1.777 local terms energy: -291.627516 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -952.596132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.596132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.596132 (E_RNA) where: Base-Base interactions energy: -637.116 where: short stacking energy: -298.198 Base-Backbone interact. energy: -0.332 local terms energy: -315.148072 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -98.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -889.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.614466 (E_RNA) where: Base-Base interactions energy: -623.839 where: short stacking energy: -234.341 Base-Backbone interact. energy: -0.745 local terms energy: -265.031355 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -902.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.581277 (E_RNA) where: Base-Base interactions energy: -623.712 where: short stacking energy: -258.734 Base-Backbone interact. energy: -0.371 local terms energy: -278.499034 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -819.154011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.154011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.154011 (E_RNA) where: Base-Base interactions energy: -561.889 where: short stacking energy: -222.392 Base-Backbone interact. energy: -2.829 local terms energy: -254.435752 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -61.109 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: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -723.680873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.680873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.680873 (E_RNA) where: Base-Base interactions energy: -480.572 where: short stacking energy: -221.972 Base-Backbone interact. energy: -0.528 local terms energy: -242.580394 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -597.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913444 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -174.881 Base-Backbone interact. energy: 0.564 local terms energy: -228.510578 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -34.378 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -515.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564242 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -158.696 Base-Backbone interact. energy: 1.811 local terms energy: -207.031146 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -30.711 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -493.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.625130 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -123.264 Base-Backbone interact. energy: -1.253 local terms energy: -216.413909 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -250.031339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.031339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.031339 (E_RNA) where: Base-Base interactions energy: -109.961 where: short stacking energy: -65.973 Base-Backbone interact. energy: 3.122 local terms energy: -143.192359 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: 6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1000.352481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.352481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.352481 (E_RNA) where: Base-Base interactions energy: -694.667 where: short stacking energy: -287.678 Base-Backbone interact. energy: -2.531 local terms energy: -303.153806 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -86.853 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -962.291042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.291042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.291042 (E_RNA) where: Base-Base interactions energy: -641.118 where: short stacking energy: -299.913 Base-Backbone interact. energy: -1.196 local terms energy: -319.977103 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -97.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -901.767875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.767875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.767875 (E_RNA) where: Base-Base interactions energy: -626.977 where: short stacking energy: -217.512 Base-Backbone interact. energy: 0.697 local terms energy: -275.488622 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -888.650562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.650562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.650562 (E_RNA) where: Base-Base interactions energy: -597.023 where: short stacking energy: -260.101 Base-Backbone interact. energy: -0.643 local terms energy: -290.984616 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -76.732 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -825.800444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.800444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.800444 (E_RNA) where: Base-Base interactions energy: -576.999 where: short stacking energy: -219.601 Base-Backbone interact. energy: -3.294 local terms energy: -245.507446 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -742.049616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.049616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.049616 (E_RNA) where: Base-Base interactions energy: -500.729 where: short stacking energy: -214.010 Base-Backbone interact. energy: -0.523 local terms energy: -240.797170 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -63.448 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -591.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572251 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -163.451 Base-Backbone interact. energy: -1.985 local terms energy: -207.661311 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -520.945355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.945355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945355 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -150.555 Base-Backbone interact. energy: -1.028 local terms energy: -193.003135 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -541.974003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974003 (E_RNA) where: Base-Base interactions energy: -338.404 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.678 local terms energy: -202.892424 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -21.469 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -249.913835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.913835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.913835 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.561 local terms energy: -182.745820 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -995.629351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.629351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.629351 (E_RNA) where: Base-Base interactions energy: -675.166 where: short stacking energy: -280.761 Base-Backbone interact. energy: -1.617 local terms energy: -318.845487 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -81.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -963.501197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.501197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.501197 (E_RNA) where: Base-Base interactions energy: -654.462 where: short stacking energy: -310.371 Base-Backbone interact. energy: -1.144 local terms energy: -307.895530 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -95.422 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -875.767453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.767453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.767453 (E_RNA) where: Base-Base interactions energy: -603.658 where: short stacking energy: -257.403 Base-Backbone interact. energy: 2.081 local terms energy: -274.190135 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -869.291573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.291573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.291573 (E_RNA) where: Base-Base interactions energy: -596.422 where: short stacking energy: -239.646 Base-Backbone interact. energy: 1.164 local terms energy: -274.033269 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -65.829 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -820.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.346035 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -218.214 Base-Backbone interact. energy: 1.461 local terms energy: -276.386364 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -59.977 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -762.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.283621 (E_RNA) where: Base-Base interactions energy: -508.593 where: short stacking energy: -222.049 Base-Backbone interact. energy: -0.394 local terms energy: -253.296632 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -557.042994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042994 (E_RNA) where: Base-Base interactions energy: -351.973 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.847 local terms energy: -204.222928 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -554.409472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409472 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.292 local terms energy: -214.482341 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -34.396 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -528.801456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801456 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.690 local terms energy: -183.609012 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -220.236490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.236490 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.437 local terms energy: -152.737046 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: 8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -993.903166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.903166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.903166 (E_RNA) where: Base-Base interactions energy: -694.614 where: short stacking energy: -282.617 Base-Backbone interact. energy: -0.360 local terms energy: -298.928646 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -87.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -959.924549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.924549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.924549 (E_RNA) where: Base-Base interactions energy: -634.195 where: short stacking energy: -289.554 Base-Backbone interact. energy: -0.121 local terms energy: -325.607799 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -94.765 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -925.426377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.426377 (E_RNA) where: Base-Base interactions energy: -635.040 where: short stacking energy: -262.673 Base-Backbone interact. energy: 1.031 local terms energy: -291.417090 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -84.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -899.938528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.938528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.938528 (E_RNA) where: Base-Base interactions energy: -627.093 where: short stacking energy: -259.563 Base-Backbone interact. energy: -1.064 local terms energy: -271.780884 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -793.803084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.803084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.803084 (E_RNA) where: Base-Base interactions energy: -534.889 where: short stacking energy: -223.343 Base-Backbone interact. energy: -0.815 local terms energy: -258.099278 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -775.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.047146 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -230.554 Base-Backbone interact. energy: -0.328 local terms energy: -265.293606 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -537.492857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492857 (E_RNA) where: Base-Base interactions energy: -347.931 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.920 local terms energy: -188.642591 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -533.041461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041461 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -150.909 Base-Backbone interact. energy: 3.115 local terms energy: -199.502126 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -459.762411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762411 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -121.377 Base-Backbone interact. energy: -1.019 local terms energy: -196.665581 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -250.760356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.760356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.760356 (E_RNA) where: Base-Base interactions energy: -112.752 where: short stacking energy: -70.510 Base-Backbone interact. energy: -1.673 local terms energy: -136.334391 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: 4.204 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -994.951406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.951406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.951406 (E_RNA) where: Base-Base interactions energy: -699.370 where: short stacking energy: -278.315 Base-Backbone interact. energy: -3.194 local terms energy: -292.387912 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -78.331 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -951.809210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.809210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.809210 (E_RNA) where: Base-Base interactions energy: -642.224 where: short stacking energy: -298.263 Base-Backbone interact. energy: -1.833 local terms energy: -307.752577 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -96.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -932.554982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.554982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.554982 (E_RNA) where: Base-Base interactions energy: -634.036 where: short stacking energy: -258.779 Base-Backbone interact. energy: -1.142 local terms energy: -297.376790 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -905.426948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.426948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.426948 (E_RNA) where: Base-Base interactions energy: -634.307 where: short stacking energy: -248.738 Base-Backbone interact. energy: 0.616 local terms energy: -271.735562 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -803.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.923611 (E_RNA) where: Base-Base interactions energy: -556.169 where: short stacking energy: -228.897 Base-Backbone interact. energy: -2.715 local terms energy: -245.039622 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -59.139 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -781.338147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.338147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.338147 (E_RNA) where: Base-Base interactions energy: -519.755 where: short stacking energy: -228.640 Base-Backbone interact. energy: -1.207 local terms energy: -260.375992 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -553.586305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586305 (E_RNA) where: Base-Base interactions energy: -336.953 where: short stacking energy: -162.061 Base-Backbone interact. energy: 2.020 local terms energy: -218.652851 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -576.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203020 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -160.602 Base-Backbone interact. energy: 1.064 local terms energy: -206.003770 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -460.032278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.032278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032278 (E_RNA) where: Base-Base interactions energy: -291.537 where: short stacking energy: -127.955 Base-Backbone interact. energy: 1.361 local terms energy: -169.855609 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -263.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.078048 (E_RNA) where: Base-Base interactions energy: -94.066 where: short stacking energy: -69.815 Base-Backbone interact. energy: -1.371 local terms energy: -167.641571 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1012.123910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.123910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.123910 (E_RNA) where: Base-Base interactions energy: -696.376 where: short stacking energy: -293.829 Base-Backbone interact. energy: -0.407 local terms energy: -315.340587 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -80.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -955.941855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.941855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.941855 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -296.094 Base-Backbone interact. energy: -0.330 local terms energy: -327.390261 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -97.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -891.720488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.720488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.720488 (E_RNA) where: Base-Base interactions energy: -627.940 where: short stacking energy: -239.605 Base-Backbone interact. energy: -0.049 local terms energy: -263.731363 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -889.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.739079 (E_RNA) where: Base-Base interactions energy: -611.406 where: short stacking energy: -243.561 Base-Backbone interact. energy: -0.734 local terms energy: -277.598254 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -790.010944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.010944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.010944 (E_RNA) where: Base-Base interactions energy: -528.375 where: short stacking energy: -222.197 Base-Backbone interact. energy: -4.132 local terms energy: -257.503892 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -58.564 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -802.719130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.719130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.719130 (E_RNA) where: Base-Base interactions energy: -524.415 where: short stacking energy: -236.061 Base-Backbone interact. energy: -0.157 local terms energy: -278.147591 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -577.473789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473789 (E_RNA) where: Base-Base interactions energy: -349.357 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.992 local terms energy: -227.125023 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -572.114929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114929 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.885 local terms energy: -216.101615 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -46.343 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -486.563121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.563121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563121 (E_RNA) where: Base-Base interactions energy: -306.680 where: short stacking energy: -140.889 Base-Backbone interact. energy: 0.053 local terms energy: -179.936381 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -258.011498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.011498 (E_RNA) where: Base-Base interactions energy: -98.082 where: short stacking energy: -78.159 Base-Backbone interact. energy: -2.753 local terms energy: -157.176943 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -995.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.710291 (E_RNA) where: Base-Base interactions energy: -694.844 where: short stacking energy: -267.688 Base-Backbone interact. energy: -2.438 local terms energy: -298.428953 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -947.790039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.790039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.790039 (E_RNA) where: Base-Base interactions energy: -636.691 where: short stacking energy: -310.838 Base-Backbone interact. energy: -0.089 local terms energy: -311.009869 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -94.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -895.423376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.423376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.423376 (E_RNA) where: Base-Base interactions energy: -615.675 where: short stacking energy: -226.557 Base-Backbone interact. energy: -1.007 local terms energy: -278.741179 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -875.374447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.374447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.374447 (E_RNA) where: Base-Base interactions energy: -597.074 where: short stacking energy: -242.748 Base-Backbone interact. energy: -2.909 local terms energy: -275.390736 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -69.296 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: 474 Temperature: 1.100000 Total energy: -804.701761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.701761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.701761 (E_RNA) where: Base-Base interactions energy: -533.448 where: short stacking energy: -237.505 Base-Backbone interact. energy: -0.718 local terms energy: -270.535051 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -72.478 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -773.336363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.336363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.336363 (E_RNA) where: Base-Base interactions energy: -523.126 where: short stacking energy: -199.253 Base-Backbone interact. energy: -1.126 local terms energy: -249.085145 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -575.826278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826278 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.612 local terms energy: -215.983871 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -564.084640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084640 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -161.211 Base-Backbone interact. energy: -1.797 local terms energy: -196.871077 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -28.457 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -527.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854978 (E_RNA) where: Base-Base interactions energy: -346.201 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.471 local terms energy: -181.182503 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -236.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.007581 (E_RNA) where: Base-Base interactions energy: -88.142 where: short stacking energy: -69.480 Base-Backbone interact. energy: 2.354 local terms energy: -150.220305 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: 9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -992.142210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.142210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.142210 (E_RNA) where: Base-Base interactions energy: -682.589 where: short stacking energy: -264.669 Base-Backbone interact. energy: -1.813 local terms energy: -307.740094 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -79.065 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: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -953.546065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.546065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.546065 (E_RNA) where: Base-Base interactions energy: -658.914 where: short stacking energy: -275.292 Base-Backbone interact. energy: -0.899 local terms energy: -293.732297 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -927.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.231801 (E_RNA) where: Base-Base interactions energy: -611.199 where: short stacking energy: -291.947 Base-Backbone interact. energy: -1.162 local terms energy: -314.871368 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -94.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -871.345608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.345608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.345608 (E_RNA) where: Base-Base interactions energy: -594.575 where: short stacking energy: -255.958 Base-Backbone interact. energy: -1.362 local terms energy: -275.408488 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -797.487467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.487467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.487467 (E_RNA) where: Base-Base interactions energy: -525.731 where: short stacking energy: -251.908 Base-Backbone interact. energy: 0.901 local terms energy: -272.657446 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -757.422238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.422238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.422238 (E_RNA) where: Base-Base interactions energy: -509.923 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.430 local terms energy: -247.069161 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369212 (E_RNA) where: Base-Base interactions energy: -353.711 where: short stacking energy: -168.890 Base-Backbone interact. energy: -1.257 local terms energy: -224.401292 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -563.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074357 (E_RNA) where: Base-Base interactions energy: -348.086 where: short stacking energy: -152.383 Base-Backbone interact. energy: -2.229 local terms energy: -212.758964 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -487.010898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010898 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.685 local terms energy: -183.968776 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -18.524 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -276.898124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898124 (E_RNA) where: Base-Base interactions energy: -130.525 where: short stacking energy: -84.593 Base-Backbone interact. energy: -1.623 local terms energy: -144.750307 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: 1.601 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1000.549594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.549594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.549594 (E_RNA) where: Base-Base interactions energy: -687.511 where: short stacking energy: -269.192 Base-Backbone interact. energy: -1.138 local terms energy: -311.900520 where: bonds (distance) C4'-P energy: -62.375 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -954.237535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.237535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.237535 (E_RNA) where: Base-Base interactions energy: -648.437 where: short stacking energy: -267.116 Base-Backbone interact. energy: -0.658 local terms energy: -305.142632 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -951.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.835321 (E_RNA) where: Base-Base interactions energy: -640.945 where: short stacking energy: -281.130 Base-Backbone interact. energy: -0.248 local terms energy: -310.642464 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -870.946972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.946972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.946972 (E_RNA) where: Base-Base interactions energy: -596.750 where: short stacking energy: -258.503 Base-Backbone interact. energy: -2.319 local terms energy: -271.877424 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -68.289 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -808.841754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.841754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.841754 (E_RNA) where: Base-Base interactions energy: -519.029 where: short stacking energy: -238.901 Base-Backbone interact. energy: -0.985 local terms energy: -288.828215 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -692.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.827590 (E_RNA) where: Base-Base interactions energy: -459.730 where: short stacking energy: -174.669 Base-Backbone interact. energy: -1.211 local terms energy: -231.886603 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -39.917 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -572.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171111 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.597 local terms energy: -207.379131 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -565.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734674 (E_RNA) where: Base-Base interactions energy: -349.967 where: short stacking energy: -160.826 Base-Backbone interact. energy: 0.146 local terms energy: -215.914588 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -44.170 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -473.921157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921157 (E_RNA) where: Base-Base interactions energy: -292.770 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.741 local terms energy: -180.410032 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -278.028683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.028683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.028683 (E_RNA) where: Base-Base interactions energy: -117.253 where: short stacking energy: -69.451 Base-Backbone interact. energy: 0.499 local terms energy: -161.275156 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -984.939712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.939712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.939712 (E_RNA) where: Base-Base interactions energy: -688.009 where: short stacking energy: -278.058 Base-Backbone interact. energy: -1.559 local terms energy: -295.371979 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -934.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.726046 (E_RNA) where: Base-Base interactions energy: -636.652 where: short stacking energy: -261.453 Base-Backbone interact. energy: 0.184 local terms energy: -298.257402 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -931.871279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.871279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.871279 (E_RNA) where: Base-Base interactions energy: -644.172 where: short stacking energy: -290.013 Base-Backbone interact. energy: -1.177 local terms energy: -286.523072 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -865.421381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.421381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.421381 (E_RNA) where: Base-Base interactions energy: -580.747 where: short stacking energy: -253.276 Base-Backbone interact. energy: 3.887 local terms energy: -288.561460 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -786.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.872619 (E_RNA) where: Base-Base interactions energy: -520.292 where: short stacking energy: -237.492 Base-Backbone interact. energy: 0.845 local terms energy: -267.425227 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -71.033 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -681.484176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.484176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.484176 (E_RNA) where: Base-Base interactions energy: -461.391 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.206 local terms energy: -219.886497 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -571.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560688 (E_RNA) where: Base-Base interactions energy: -358.651 where: short stacking energy: -160.573 Base-Backbone interact. energy: -1.219 local terms energy: -211.690321 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -30.705 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -600.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730783 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -155.107 Base-Backbone interact. energy: -1.397 local terms energy: -217.176002 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -508.176606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176606 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.395 local terms energy: -190.845479 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -29.883 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -247.642328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.642328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.642328 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -52.783 Base-Backbone interact. energy: -2.764 local terms energy: -157.184089 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: 14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -956.747489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.747489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.747489 (E_RNA) where: Base-Base interactions energy: -664.157 where: short stacking energy: -279.103 Base-Backbone interact. energy: 0.895 local terms energy: -293.485527 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -958.033060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.033060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.033060 (E_RNA) where: Base-Base interactions energy: -653.929 where: short stacking energy: -257.838 Base-Backbone interact. energy: -1.062 local terms energy: -303.042082 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -932.489026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.489026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.489026 (E_RNA) where: Base-Base interactions energy: -618.830 where: short stacking energy: -285.767 Base-Backbone interact. energy: -0.516 local terms energy: -313.142139 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -91.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -882.465699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.465699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.465699 (E_RNA) where: Base-Base interactions energy: -617.016 where: short stacking energy: -249.036 Base-Backbone interact. energy: -0.599 local terms energy: -264.851322 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -798.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.567404 (E_RNA) where: Base-Base interactions energy: -519.227 where: short stacking energy: -238.483 Base-Backbone interact. energy: 0.703 local terms energy: -280.043193 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -688.523890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.523890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.523890 (E_RNA) where: Base-Base interactions energy: -455.620 where: short stacking energy: -195.752 Base-Backbone interact. energy: 1.988 local terms energy: -234.891432 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -577.616011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616011 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.922 local terms energy: -227.153859 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -44.612 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -546.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.358959 (E_RNA) where: Base-Base interactions energy: -348.060 where: short stacking energy: -142.601 Base-Backbone interact. energy: -2.360 local terms energy: -195.939145 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -504.202800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.202800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.202800 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -123.997 Base-Backbone interact. energy: -1.963 local terms energy: -203.701723 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -241.943308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.943308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.943308 (E_RNA) where: Base-Base interactions energy: -94.613 where: short stacking energy: -68.394 Base-Backbone interact. energy: -2.453 local terms energy: -144.877870 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: 10.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -968.770401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.770401 (E_RNA) where: Base-Base interactions energy: -654.883 where: short stacking energy: -267.692 Base-Backbone interact. energy: -0.080 local terms energy: -313.806863 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -975.154896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.154896 (E_RNA) where: Base-Base interactions energy: -678.401 where: short stacking energy: -275.439 Base-Backbone interact. energy: -0.458 local terms energy: -296.295474 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -948.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.228655 (E_RNA) where: Base-Base interactions energy: -657.376 where: short stacking energy: -282.134 Base-Backbone interact. energy: -0.422 local terms energy: -290.430976 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -90.723 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -883.588084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.588084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.588084 (E_RNA) where: Base-Base interactions energy: -598.825 where: short stacking energy: -268.445 Base-Backbone interact. energy: -0.252 local terms energy: -284.510882 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -803.323923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.323923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.323923 (E_RNA) where: Base-Base interactions energy: -541.627 where: short stacking energy: -233.998 Base-Backbone interact. energy: 0.177 local terms energy: -261.874492 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -62.663 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -697.156600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.156600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.156600 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -192.722 Base-Backbone interact. energy: -1.323 local terms energy: -252.555683 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -47.039 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -592.456004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456004 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -157.103 Base-Backbone interact. energy: -1.602 local terms energy: -233.203256 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -538.904958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.904958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904958 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -146.267 Base-Backbone interact. energy: -2.166 local terms energy: -213.191909 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -505.340954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340954 (E_RNA) where: Base-Base interactions energy: -322.706 where: short stacking energy: -141.802 Base-Backbone interact. energy: 0.411 local terms energy: -183.046459 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -231.828725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828725 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -72.023 Base-Backbone interact. energy: -1.643 local terms energy: -146.254869 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: 9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -978.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.833877 (E_RNA) where: Base-Base interactions energy: -658.499 where: short stacking energy: -279.723 Base-Backbone interact. energy: -0.153 local terms energy: -320.181806 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -971.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.994249 (E_RNA) where: Base-Base interactions energy: -668.475 where: short stacking energy: -268.323 Base-Backbone interact. energy: -1.290 local terms energy: -302.228862 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -81.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -927.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.701208 (E_RNA) where: Base-Base interactions energy: -610.888 where: short stacking energy: -264.784 Base-Backbone interact. energy: -0.862 local terms energy: -315.951398 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -88.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -862.251115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.251115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.251115 (E_RNA) where: Base-Base interactions energy: -581.490 where: short stacking energy: -239.726 Base-Backbone interact. energy: -1.637 local terms energy: -279.124466 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -747.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.771114 (E_RNA) where: Base-Base interactions energy: -503.685 where: short stacking energy: -217.962 Base-Backbone interact. energy: 0.869 local terms energy: -244.954577 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -65.296 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -764.597186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.597186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.597186 (E_RNA) where: Base-Base interactions energy: -503.343 where: short stacking energy: -219.263 Base-Backbone interact. energy: -1.105 local terms energy: -260.149154 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -554.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688430 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -153.308 Base-Backbone interact. energy: 2.044 local terms energy: -191.998418 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -553.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663165 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -143.216 Base-Backbone interact. energy: -1.213 local terms energy: -203.250450 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -437.734503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.734503 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -122.095 Base-Backbone interact. energy: -1.098 local terms energy: -170.538846 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -240.141485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.141485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.141485 (E_RNA) where: Base-Base interactions energy: -79.923 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.317 local terms energy: -159.902275 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -978.308334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.308334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.308334 (E_RNA) where: Base-Base interactions energy: -667.192 where: short stacking energy: -265.322 Base-Backbone interact. energy: 1.537 local terms energy: -312.652610 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -969.581298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.581298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.581298 (E_RNA) where: Base-Base interactions energy: -665.216 where: short stacking energy: -267.300 Base-Backbone interact. energy: -1.253 local terms energy: -303.112787 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -929.191125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.191125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.191125 (E_RNA) where: Base-Base interactions energy: -633.104 where: short stacking energy: -273.869 Base-Backbone interact. energy: -0.539 local terms energy: -295.548026 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -94.344 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -870.887572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.887572 (E_RNA) where: Base-Base interactions energy: -605.607 where: short stacking energy: -253.681 Base-Backbone interact. energy: 0.996 local terms energy: -266.277162 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -748.106680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.106680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.106680 (E_RNA) where: Base-Base interactions energy: -490.011 where: short stacking energy: -210.917 Base-Backbone interact. energy: -0.176 local terms energy: -257.919464 where: bonds (distance) C4'-P energy: -60.838 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -723.689569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.689569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.689569 (E_RNA) where: Base-Base interactions energy: -481.831 where: short stacking energy: -218.036 Base-Backbone interact. energy: -0.679 local terms energy: -241.179647 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -56.120 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -574.771922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771922 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -158.355 Base-Backbone interact. energy: 1.363 local terms energy: -216.884382 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -30.862 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -543.125354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125354 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.643 local terms energy: -211.801241 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -464.859632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859632 (E_RNA) where: Base-Base interactions energy: -279.721 where: short stacking energy: -135.886 Base-Backbone interact. energy: -3.755 local terms energy: -181.384180 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -19.681 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -251.038599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.038599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.038599 (E_RNA) where: Base-Base interactions energy: -87.864 where: short stacking energy: -62.286 Base-Backbone interact. energy: -1.214 local terms energy: -161.960362 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -997.440442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.440442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.440442 (E_RNA) where: Base-Base interactions energy: -690.253 where: short stacking energy: -268.774 Base-Backbone interact. energy: 2.364 local terms energy: -309.551086 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -77.564 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -941.726972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.726972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.726972 (E_RNA) where: Base-Base interactions energy: -651.401 where: short stacking energy: -265.130 Base-Backbone interact. energy: -0.713 local terms energy: -289.613110 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -924.939976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.939976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.939976 (E_RNA) where: Base-Base interactions energy: -625.003 where: short stacking energy: -286.143 Base-Backbone interact. energy: -0.261 local terms energy: -299.676000 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -864.334910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.334910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.334910 (E_RNA) where: Base-Base interactions energy: -618.756 where: short stacking energy: -243.443 Base-Backbone interact. energy: 2.130 local terms energy: -247.708466 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -64.471 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -753.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.524461 (E_RNA) where: Base-Base interactions energy: -499.688 where: short stacking energy: -204.756 Base-Backbone interact. energy: -0.949 local terms energy: -252.887649 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -60.229 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: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -734.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.924069 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -228.744 Base-Backbone interact. energy: 0.649 local terms energy: -263.050022 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -580.307703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307703 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -189.603 Base-Backbone interact. energy: 0.170 local terms energy: -219.404822 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -555.086284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086284 (E_RNA) where: Base-Base interactions energy: -354.026 where: short stacking energy: -147.106 Base-Backbone interact. energy: 1.136 local terms energy: -202.195804 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -26.267 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -388.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416563 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.395 local terms energy: -175.347519 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -17.609 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -229.626140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.626140 (E_RNA) where: Base-Base interactions energy: -72.089 where: short stacking energy: -72.830 Base-Backbone interact. energy: 1.901 local terms energy: -159.438360 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: 3.827 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -998.436477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.436477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.436477 (E_RNA) where: Base-Base interactions energy: -696.439 where: short stacking energy: -286.021 Base-Backbone interact. energy: 0.473 local terms energy: -302.470904 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -950.725395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.725395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.725395 (E_RNA) where: Base-Base interactions energy: -658.700 where: short stacking energy: -266.460 Base-Backbone interact. energy: 0.286 local terms energy: -292.312190 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -944.626993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.626993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.626993 (E_RNA) where: Base-Base interactions energy: -626.834 where: short stacking energy: -278.347 Base-Backbone interact. energy: -1.041 local terms energy: -316.752299 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -90.485 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -878.177689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.177689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.177689 (E_RNA) where: Base-Base interactions energy: -619.857 where: short stacking energy: -267.409 Base-Backbone interact. energy: -1.140 local terms energy: -257.180771 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -70.748 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -737.654318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.654318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.654318 (E_RNA) where: Base-Base interactions energy: -504.380 where: short stacking energy: -207.213 Base-Backbone interact. energy: -1.404 local terms energy: -231.869688 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -730.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.787450 (E_RNA) where: Base-Base interactions energy: -472.483 where: short stacking energy: -235.876 Base-Backbone interact. energy: -0.624 local terms energy: -257.680189 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -56.443 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -567.395295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395295 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.089 local terms energy: -186.472846 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -579.464236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464236 (E_RNA) where: Base-Base interactions energy: -363.602 where: short stacking energy: -158.875 Base-Backbone interact. energy: -1.025 local terms energy: -214.837473 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -408.440734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.440734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.440734 (E_RNA) where: Base-Base interactions energy: -236.049 where: short stacking energy: -115.117 Base-Backbone interact. energy: 0.475 local terms energy: -172.866714 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -13.781 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -227.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382688 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.466 local terms energy: -153.432505 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: 3.722 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -996.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.574147 (E_RNA) where: Base-Base interactions energy: -693.603 where: short stacking energy: -270.193 Base-Backbone interact. energy: -2.679 local terms energy: -300.292276 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -955.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.189946 (E_RNA) where: Base-Base interactions energy: -661.404 where: short stacking energy: -256.207 Base-Backbone interact. energy: -0.432 local terms energy: -293.354362 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -941.137153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.137153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.137153 (E_RNA) where: Base-Base interactions energy: -630.920 where: short stacking energy: -283.819 Base-Backbone interact. energy: -0.241 local terms energy: -309.975431 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -92.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -883.384712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.384712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.384712 (E_RNA) where: Base-Base interactions energy: -600.534 where: short stacking energy: -269.618 Base-Backbone interact. energy: -0.491 local terms energy: -282.360503 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -79.320 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -753.526395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.526395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.526395 (E_RNA) where: Base-Base interactions energy: -504.987 where: short stacking energy: -221.577 Base-Backbone interact. energy: -0.412 local terms energy: -248.127917 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -60.234 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -748.784342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.784342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.784342 (E_RNA) where: Base-Base interactions energy: -500.712 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.458 local terms energy: -247.614557 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -610.891063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.891063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891063 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -162.617 Base-Backbone interact. energy: -1.696 local terms energy: -216.249745 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -529.216480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216480 (E_RNA) where: Base-Base interactions energy: -323.450 where: short stacking energy: -142.002 Base-Backbone interact. energy: -2.174 local terms energy: -203.592707 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -412.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.672912 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -114.540 Base-Backbone interact. energy: -1.677 local terms energy: -173.833078 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -4.985 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: 484 Temperature: 1.350000 Total energy: -233.759308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759308 (E_RNA) where: Base-Base interactions energy: -81.664 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.789 local terms energy: -151.305941 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: 14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -991.088973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.088973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.088973 (E_RNA) where: Base-Base interactions energy: -682.618 where: short stacking energy: -275.573 Base-Backbone interact. energy: -0.049 local terms energy: -308.422540 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -83.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -954.950416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.950416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.950416 (E_RNA) where: Base-Base interactions energy: -668.490 where: short stacking energy: -266.879 Base-Backbone interact. energy: 0.800 local terms energy: -287.260435 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -931.777408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.777408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.777408 (E_RNA) where: Base-Base interactions energy: -617.376 where: short stacking energy: -294.293 Base-Backbone interact. energy: 0.645 local terms energy: -315.046789 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -92.519 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -860.868462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.868462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.868462 (E_RNA) where: Base-Base interactions energy: -580.215 where: short stacking energy: -251.829 Base-Backbone interact. energy: 1.039 local terms energy: -281.692227 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -753.747311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.747311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.747311 (E_RNA) where: Base-Base interactions energy: -485.220 where: short stacking energy: -226.590 Base-Backbone interact. energy: -1.819 local terms energy: -266.708329 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -697.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.889350 (E_RNA) where: Base-Base interactions energy: -464.850 where: short stacking energy: -188.168 Base-Backbone interact. energy: 0.215 local terms energy: -233.254297 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -592.205033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205033 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.504 local terms energy: -208.207990 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -36.910 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -550.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.555162 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -152.991 Base-Backbone interact. energy: 2.817 local terms energy: -221.639511 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -468.099391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.099391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099391 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -135.688 Base-Backbone interact. energy: -1.424 local terms energy: -155.134769 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -236.352032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.352032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.352032 (E_RNA) where: Base-Base interactions energy: -76.901 where: short stacking energy: -61.800 Base-Backbone interact. energy: 3.201 local terms energy: -162.652217 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -993.649879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.649879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.649879 (E_RNA) where: Base-Base interactions energy: -678.265 where: short stacking energy: -277.170 Base-Backbone interact. energy: 1.215 local terms energy: -316.600269 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -929.696266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.696266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.696266 (E_RNA) where: Base-Base interactions energy: -653.034 where: short stacking energy: -266.145 Base-Backbone interact. energy: -0.924 local terms energy: -275.738194 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -946.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.978387 (E_RNA) where: Base-Base interactions energy: -634.304 where: short stacking energy: -284.907 Base-Backbone interact. energy: -1.504 local terms energy: -311.169838 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -897.957732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.957732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.957732 (E_RNA) where: Base-Base interactions energy: -598.338 where: short stacking energy: -263.413 Base-Backbone interact. energy: -0.160 local terms energy: -299.460099 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -78.170 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -749.190441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.190441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.190441 (E_RNA) where: Base-Base interactions energy: -491.814 where: short stacking energy: -219.553 Base-Backbone interact. energy: 0.508 local terms energy: -257.884726 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -64.193 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -725.079461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.079461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.079461 (E_RNA) where: Base-Base interactions energy: -471.603 where: short stacking energy: -204.461 Base-Backbone interact. energy: -0.268 local terms energy: -253.208578 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -553.653620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653620 (E_RNA) where: Base-Base interactions energy: -352.877 where: short stacking energy: -161.967 Base-Backbone interact. energy: -1.318 local terms energy: -199.459446 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -541.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139667 (E_RNA) where: Base-Base interactions energy: -350.976 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.703 local terms energy: -189.460901 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -34.065 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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -484.082760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.082760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082760 (E_RNA) where: Base-Base interactions energy: -284.248 where: short stacking energy: -133.155 Base-Backbone interact. energy: -1.766 local terms energy: -198.069440 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -23.535 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -241.072772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072772 (E_RNA) where: Base-Base interactions energy: -84.480 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.522 local terms energy: -156.070794 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -989.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.837518 (E_RNA) where: Base-Base interactions energy: -701.981 where: short stacking energy: -297.621 Base-Backbone interact. energy: -1.200 local terms energy: -286.656376 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -944.942666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.942666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.942666 (E_RNA) where: Base-Base interactions energy: -649.370 where: short stacking energy: -268.260 Base-Backbone interact. energy: 0.519 local terms energy: -296.092060 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -940.057875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.057875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.057875 (E_RNA) where: Base-Base interactions energy: -631.934 where: short stacking energy: -287.512 Base-Backbone interact. energy: -1.556 local terms energy: -306.568112 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -94.164 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -896.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.142963 (E_RNA) where: Base-Base interactions energy: -623.062 where: short stacking energy: -266.043 Base-Backbone interact. energy: -0.877 local terms energy: -272.204504 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -76.316 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: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -759.063641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.063641 (E_RNA) where: Base-Base interactions energy: -507.665 where: short stacking energy: -216.466 Base-Backbone interact. energy: -1.761 local terms energy: -249.637736 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -735.318460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.318460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.318460 (E_RNA) where: Base-Base interactions energy: -476.340 where: short stacking energy: -203.283 Base-Backbone interact. energy: 2.715 local terms energy: -261.693656 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -59.013 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -569.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814262 (E_RNA) where: Base-Base interactions energy: -341.704 where: short stacking energy: -166.661 Base-Backbone interact. energy: -1.552 local terms energy: -226.558299 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -43.015 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -501.841131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.841131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.841131 (E_RNA) where: Base-Base interactions energy: -321.852 where: short stacking energy: -132.347 Base-Backbone interact. energy: 1.331 local terms energy: -181.319642 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -20.335 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -564.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504175 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -156.400 Base-Backbone interact. energy: -1.355 local terms energy: -207.705376 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -30.857 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -263.536477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.536477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.536477 (E_RNA) where: Base-Base interactions energy: -114.447 where: short stacking energy: -80.652 Base-Backbone interact. energy: 1.576 local terms energy: -150.665206 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -11.673 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -978.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.375356 (E_RNA) where: Base-Base interactions energy: -679.510 where: short stacking energy: -260.837 Base-Backbone interact. energy: -1.403 local terms energy: -297.463291 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -965.433285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.433285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.433285 (E_RNA) where: Base-Base interactions energy: -674.338 where: short stacking energy: -272.695 Base-Backbone interact. energy: -1.642 local terms energy: -289.454075 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -74.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -941.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.247041 (E_RNA) where: Base-Base interactions energy: -629.593 where: short stacking energy: -273.348 Base-Backbone interact. energy: -1.764 local terms energy: -309.890043 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -87.912 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -880.392967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.392967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.392967 (E_RNA) where: Base-Base interactions energy: -596.952 where: short stacking energy: -262.162 Base-Backbone interact. energy: 2.258 local terms energy: -285.698126 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -773.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.686850 (E_RNA) where: Base-Base interactions energy: -517.803 where: short stacking energy: -247.823 Base-Backbone interact. energy: -0.354 local terms energy: -255.530224 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -734.507763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.507763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.507763 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -206.578 Base-Backbone interact. energy: 1.186 local terms energy: -253.961532 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -642.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.859086 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -208.455 Base-Backbone interact. energy: -0.907 local terms energy: -239.437470 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -506.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049434 (E_RNA) where: Base-Base interactions energy: -298.483 where: short stacking energy: -125.558 Base-Backbone interact. energy: -1.543 local terms energy: -206.023449 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -19.912 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -565.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602301 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.174 local terms energy: -223.699834 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -227.092216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.092216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.092216 (E_RNA) where: Base-Base interactions energy: -73.966 where: short stacking energy: -61.284 Base-Backbone interact. energy: -2.010 local terms energy: -151.115925 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1005.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.386853 (E_RNA) where: Base-Base interactions energy: -697.852 where: short stacking energy: -287.443 Base-Backbone interact. energy: -1.226 local terms energy: -306.308762 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -83.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -960.881725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.881725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.881725 (E_RNA) where: Base-Base interactions energy: -670.391 where: short stacking energy: -266.549 Base-Backbone interact. energy: -1.015 local terms energy: -289.475675 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -80.234 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -940.800758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.800758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.800758 (E_RNA) where: Base-Base interactions energy: -628.881 where: short stacking energy: -280.515 Base-Backbone interact. energy: -0.574 local terms energy: -311.345614 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -86.412 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -892.603378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.603378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.603378 (E_RNA) where: Base-Base interactions energy: -591.345 where: short stacking energy: -257.819 Base-Backbone interact. energy: -0.329 local terms energy: -300.929381 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -74.319 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -738.593029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.593029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.593029 (E_RNA) where: Base-Base interactions energy: -488.211 where: short stacking energy: -215.006 Base-Backbone interact. energy: -0.645 local terms energy: -249.736573 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -59.817 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -766.618471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.618471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.618471 (E_RNA) where: Base-Base interactions energy: -515.133 where: short stacking energy: -212.020 Base-Backbone interact. energy: 2.311 local terms energy: -253.795820 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -620.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424277 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -168.898 Base-Backbone interact. energy: 0.772 local terms energy: -233.132057 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -562.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179562 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -150.204 Base-Backbone interact. energy: -1.232 local terms energy: -199.173644 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -27.118 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -498.158049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.158049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158049 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -132.193 Base-Backbone interact. energy: -1.687 local terms energy: -185.077998 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -236.369836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.369836 (E_RNA) where: Base-Base interactions energy: -111.212 where: short stacking energy: -61.636 Base-Backbone interact. energy: 4.201 local terms energy: -129.359190 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1014.507161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.507161 (E_RNA) where: Base-Base interactions energy: -712.334 where: short stacking energy: -286.436 Base-Backbone interact. energy: -1.646 local terms energy: -300.527778 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -952.732465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.732465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.732465 (E_RNA) where: Base-Base interactions energy: -659.079 where: short stacking energy: -265.795 Base-Backbone interact. energy: -0.326 local terms energy: -293.327406 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -931.008552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.008552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.008552 (E_RNA) where: Base-Base interactions energy: -628.526 where: short stacking energy: -277.283 Base-Backbone interact. energy: -0.144 local terms energy: -302.337903 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -83.318 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -899.033855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.033855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.033855 (E_RNA) where: Base-Base interactions energy: -618.087 where: short stacking energy: -246.098 Base-Backbone interact. energy: 1.963 local terms energy: -282.910004 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -74.057 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -770.510455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.510455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.510455 (E_RNA) where: Base-Base interactions energy: -523.667 where: short stacking energy: -218.023 Base-Backbone interact. energy: 0.486 local terms energy: -247.330063 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -751.505300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.505300 (E_RNA) where: Base-Base interactions energy: -495.857 where: short stacking energy: -226.296 Base-Backbone interact. energy: -1.045 local terms energy: -254.603666 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -65.253 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -563.921662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921662 (E_RNA) where: Base-Base interactions energy: -359.914 where: short stacking energy: -153.310 Base-Backbone interact. energy: 0.020 local terms energy: -204.027178 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -29.480 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -568.324781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324781 (E_RNA) where: Base-Base interactions energy: -348.974 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.590 local terms energy: -218.761260 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -45.515 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -492.376860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.376860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.376860 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -127.390 Base-Backbone interact. energy: -1.168 local terms energy: -175.273949 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -23.639 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -251.735761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.735761 (E_RNA) where: Base-Base interactions energy: -76.713 where: short stacking energy: -56.037 Base-Backbone interact. energy: 0.727 local terms energy: -175.749333 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1001.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.290696 (E_RNA) where: Base-Base interactions energy: -698.217 where: short stacking energy: -292.908 Base-Backbone interact. energy: -1.741 local terms energy: -301.332965 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -943.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.096943 (E_RNA) where: Base-Base interactions energy: -648.970 where: short stacking energy: -260.773 Base-Backbone interact. energy: -1.194 local terms energy: -292.932170 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -850.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.064730 (E_RNA) where: Base-Base interactions energy: -558.447 where: short stacking energy: -257.634 Base-Backbone interact. energy: -0.322 local terms energy: -291.296050 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -909.981650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.981650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.981650 (E_RNA) where: Base-Base interactions energy: -624.657 where: short stacking energy: -261.868 Base-Backbone interact. energy: -0.904 local terms energy: -284.420676 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -750.485422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.485422 (E_RNA) where: Base-Base interactions energy: -499.036 where: short stacking energy: -209.525 Base-Backbone interact. energy: -0.876 local terms energy: -250.573300 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -57.305 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: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -752.883298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.883298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.883298 (E_RNA) where: Base-Base interactions energy: -482.028 where: short stacking energy: -224.113 Base-Backbone interact. energy: 1.020 local terms energy: -271.875160 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -614.494175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494175 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -174.398 Base-Backbone interact. energy: 0.527 local terms energy: -234.242963 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -528.691516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691516 (E_RNA) where: Base-Base interactions energy: -328.395 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.320 local terms energy: -199.976353 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -527.851567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.851567 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.138 local terms energy: -207.387529 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -28.745 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -229.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.529943 (E_RNA) where: Base-Base interactions energy: -83.867 where: short stacking energy: -72.394 Base-Backbone interact. energy: 0.313 local terms energy: -145.975812 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1007.841196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.841196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.841196 (E_RNA) where: Base-Base interactions energy: -710.603 where: short stacking energy: -282.430 Base-Backbone interact. energy: 0.326 local terms energy: -297.564218 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -81.505 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: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -955.926635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.926635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.926635 (E_RNA) where: Base-Base interactions energy: -648.807 where: short stacking energy: -270.802 Base-Backbone interact. energy: -1.298 local terms energy: -305.821403 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -84.857 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -901.502564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.502564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.502564 (E_RNA) where: Base-Base interactions energy: -605.636 where: short stacking energy: -267.816 Base-Backbone interact. energy: -0.256 local terms energy: -295.610369 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -74.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -860.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.962087 (E_RNA) where: Base-Base interactions energy: -569.176 where: short stacking energy: -249.459 Base-Backbone interact. energy: -1.353 local terms energy: -290.433688 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -80.053 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: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -808.314764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.314764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.314764 (E_RNA) where: Base-Base interactions energy: -549.087 where: short stacking energy: -243.899 Base-Backbone interact. energy: -0.015 local terms energy: -259.213429 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -72.941 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: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -737.316657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.316657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.316657 (E_RNA) where: Base-Base interactions energy: -518.241 where: short stacking energy: -214.595 Base-Backbone interact. energy: -0.292 local terms energy: -218.783076 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -592.529493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529493 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -160.651 Base-Backbone interact. energy: -2.233 local terms energy: -221.399537 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -543.327850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327850 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.782 local terms energy: -216.499521 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -510.034581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034581 (E_RNA) where: Base-Base interactions energy: -318.708 where: short stacking energy: -142.744 Base-Backbone interact. energy: -1.504 local terms energy: -189.822132 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -25.966 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -234.344728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.344728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344728 (E_RNA) where: Base-Base interactions energy: -74.848 where: short stacking energy: -44.176 Base-Backbone interact. energy: -1.215 local terms energy: -158.281084 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: 4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1011.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.698079 (E_RNA) where: Base-Base interactions energy: -694.516 where: short stacking energy: -276.042 Base-Backbone interact. energy: -1.085 local terms energy: -316.096567 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -963.154802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.154802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.154802 (E_RNA) where: Base-Base interactions energy: -654.769 where: short stacking energy: -271.229 Base-Backbone interact. energy: -0.631 local terms energy: -307.754788 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -77.701 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -893.112493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.112493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.112493 (E_RNA) where: Base-Base interactions energy: -594.951 where: short stacking energy: -274.170 Base-Backbone interact. energy: -1.925 local terms energy: -296.236648 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -827.954029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.954029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.954029 (E_RNA) where: Base-Base interactions energy: -547.306 where: short stacking energy: -256.215 Base-Backbone interact. energy: 0.994 local terms energy: -281.641424 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -77.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -858.527017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.527017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.527017 (E_RNA) where: Base-Base interactions energy: -572.070 where: short stacking energy: -259.542 Base-Backbone interact. energy: -0.846 local terms energy: -285.611580 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -744.249146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.249146 (E_RNA) where: Base-Base interactions energy: -491.524 where: short stacking energy: -205.919 Base-Backbone interact. energy: -0.834 local terms energy: -251.890980 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -555.150367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150367 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.614 local terms energy: -202.195829 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -29.020 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -491.391238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.391238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.391238 (E_RNA) where: Base-Base interactions energy: -299.247 where: short stacking energy: -142.698 Base-Backbone interact. energy: -1.772 local terms energy: -190.371989 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -23.557 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -602.293330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293330 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.511 local terms energy: -224.575625 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -236.992777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.992777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992777 (E_RNA) where: Base-Base interactions energy: -112.840 where: short stacking energy: -66.366 Base-Backbone interact. energy: 0.664 local terms energy: -124.817156 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -6.580 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: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -986.269788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.269788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.269788 (E_RNA) where: Base-Base interactions energy: -659.441 where: short stacking energy: -273.885 Base-Backbone interact. energy: -0.429 local terms energy: -326.399898 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -974.679333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.679333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.679333 (E_RNA) where: Base-Base interactions energy: -672.164 where: short stacking energy: -266.252 Base-Backbone interact. energy: 2.634 local terms energy: -305.149864 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -872.545672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.545672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.545672 (E_RNA) where: Base-Base interactions energy: -596.933 where: short stacking energy: -269.747 Base-Backbone interact. energy: -1.529 local terms energy: -274.083672 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -83.147 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -873.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.892750 (E_RNA) where: Base-Base interactions energy: -602.392 where: short stacking energy: -245.900 Base-Backbone interact. energy: 4.705 local terms energy: -276.205468 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -68.712 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: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -869.224616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.224616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.224616 (E_RNA) where: Base-Base interactions energy: -578.319 where: short stacking energy: -269.010 Base-Backbone interact. energy: -1.502 local terms energy: -289.403539 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -94.196 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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -672.943622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.943622 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -188.837 Base-Backbone interact. energy: 2.827 local terms energy: -241.538685 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -43.480 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -516.659095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.659095 (E_RNA) where: Base-Base interactions energy: -319.957 where: short stacking energy: -150.645 Base-Backbone interact. energy: -2.138 local terms energy: -194.564164 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -545.787473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787473 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -158.733 Base-Backbone interact. energy: 1.513 local terms energy: -209.769751 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -586.157780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157780 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -164.584 Base-Backbone interact. energy: 1.940 local terms energy: -199.864024 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -224.407429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.407429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.407429 (E_RNA) where: Base-Base interactions energy: -74.231 where: short stacking energy: -62.903 Base-Backbone interact. energy: -3.531 local terms energy: -146.645991 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -992.286676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.286676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.286676 (E_RNA) where: Base-Base interactions energy: -692.908 where: short stacking energy: -270.863 Base-Backbone interact. energy: -1.916 local terms energy: -297.463485 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -85.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -971.015401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.015401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.015401 (E_RNA) where: Base-Base interactions energy: -675.383 where: short stacking energy: -271.047 Base-Backbone interact. energy: -2.269 local terms energy: -293.363547 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -887.836492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.836492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.836492 (E_RNA) where: Base-Base interactions energy: -598.985 where: short stacking energy: -255.272 Base-Backbone interact. energy: -0.984 local terms energy: -287.867582 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -862.890980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.890980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.890980 (E_RNA) where: Base-Base interactions energy: -568.126 where: short stacking energy: -258.400 Base-Backbone interact. energy: -0.451 local terms energy: -294.314200 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -856.446670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.446670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.446670 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -240.666 Base-Backbone interact. energy: -0.482 local terms energy: -271.283833 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -68.045 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -698.833447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.833447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.833447 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -208.377 Base-Backbone interact. energy: -0.833 local terms energy: -241.522167 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -51.636 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -540.415801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.415801 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -158.474 Base-Backbone interact. energy: -1.284 local terms energy: -213.439491 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -616.249546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.249546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249546 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.851 local terms energy: -203.441083 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -528.901458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.901458 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.414 local terms energy: -199.483802 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -247.617738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617738 (E_RNA) where: Base-Base interactions energy: -83.809 where: short stacking energy: -80.924 Base-Backbone interact. energy: 1.818 local terms energy: -165.626876 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: 11.186 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -973.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.624090 (E_RNA) where: Base-Base interactions energy: -676.463 where: short stacking energy: -279.084 Base-Backbone interact. energy: 0.767 local terms energy: -297.928617 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -82.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -980.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.332689 (E_RNA) where: Base-Base interactions energy: -677.670 where: short stacking energy: -265.969 Base-Backbone interact. energy: -1.401 local terms energy: -301.262384 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -880.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.248541 (E_RNA) where: Base-Base interactions energy: -598.918 where: short stacking energy: -270.646 Base-Backbone interact. energy: -0.189 local terms energy: -281.141753 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -75.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -870.736035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.736035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.736035 (E_RNA) where: Base-Base interactions energy: -574.081 where: short stacking energy: -260.201 Base-Backbone interact. energy: -2.618 local terms energy: -294.036350 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -872.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.635986 (E_RNA) where: Base-Base interactions energy: -593.972 where: short stacking energy: -252.354 Base-Backbone interact. energy: -0.651 local terms energy: -278.013227 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -693.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.256588 (E_RNA) where: Base-Base interactions energy: -451.447 where: short stacking energy: -195.545 Base-Backbone interact. energy: -0.539 local terms energy: -241.271036 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -648.149847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.149847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.149847 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -204.973 Base-Backbone interact. energy: 1.851 local terms energy: -220.759008 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -525.262050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.262050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262050 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -145.173 Base-Backbone interact. energy: -1.941 local terms energy: -209.586805 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -555.416333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416333 (E_RNA) where: Base-Base interactions energy: -355.408 where: short stacking energy: -154.639 Base-Backbone interact. energy: 0.484 local terms energy: -200.492494 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -32.100 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -238.877782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.877782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.877782 (E_RNA) where: Base-Base interactions energy: -93.494 where: short stacking energy: -71.614 Base-Backbone interact. energy: 0.094 local terms energy: -145.477997 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: 14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -982.509410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.509410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.509410 (E_RNA) where: Base-Base interactions energy: -671.787 where: short stacking energy: -259.241 Base-Backbone interact. energy: -0.785 local terms energy: -309.938077 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -979.234624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.234624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.234624 (E_RNA) where: Base-Base interactions energy: -667.633 where: short stacking energy: -275.013 Base-Backbone interact. energy: -1.454 local terms energy: -310.146996 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -903.824012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.824012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.824012 (E_RNA) where: Base-Base interactions energy: -595.013 where: short stacking energy: -283.160 Base-Backbone interact. energy: -0.613 local terms energy: -308.198294 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -67.391 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -93.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -890.364962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.364962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.364962 (E_RNA) where: Base-Base interactions energy: -605.729 where: short stacking energy: -258.187 Base-Backbone interact. energy: 0.524 local terms energy: -285.160625 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -72.529 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: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -873.388712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.388712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.388712 (E_RNA) where: Base-Base interactions energy: -569.689 where: short stacking energy: -254.290 Base-Backbone interact. energy: 0.628 local terms energy: -304.327673 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -751.612263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.612263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.612263 (E_RNA) where: Base-Base interactions energy: -503.647 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.196 local terms energy: -247.769049 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -643.738405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.738405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738405 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.335 local terms energy: -216.553766 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -44.366 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -586.601379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601379 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -148.837 Base-Backbone interact. energy: -1.024 local terms energy: -207.222118 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -37.316 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -524.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232392 (E_RNA) where: Base-Base interactions energy: -336.490 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.066 local terms energy: -187.676053 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -240.699249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699249 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.856 local terms energy: -158.900464 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -993.615390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.615390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.615390 (E_RNA) where: Base-Base interactions energy: -697.080 where: short stacking energy: -273.296 Base-Backbone interact. energy: 0.862 local terms energy: -297.397754 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -973.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.270244 (E_RNA) where: Base-Base interactions energy: -665.571 where: short stacking energy: -261.336 Base-Backbone interact. energy: -2.293 local terms energy: -305.406631 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -900.829100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.829100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.829100 (E_RNA) where: Base-Base interactions energy: -580.047 where: short stacking energy: -281.030 Base-Backbone interact. energy: -1.011 local terms energy: -319.770943 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -88.675 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: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -870.677812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.677812 (E_RNA) where: Base-Base interactions energy: -611.132 where: short stacking energy: -270.718 Base-Backbone interact. energy: -0.404 local terms energy: -259.141823 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -877.174730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.174730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.174730 (E_RNA) where: Base-Base interactions energy: -573.101 where: short stacking energy: -265.222 Base-Backbone interact. energy: -0.144 local terms energy: -303.929108 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -736.754936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.754936 (E_RNA) where: Base-Base interactions energy: -487.990 where: short stacking energy: -199.132 Base-Backbone interact. energy: 1.494 local terms energy: -250.258772 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -661.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.928576 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -166.531 Base-Backbone interact. energy: -1.627 local terms energy: -245.758842 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -40.404 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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -588.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841887 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -173.644 Base-Backbone interact. energy: -1.191 local terms energy: -214.622553 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -35.899 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -536.933505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.933505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.933505 (E_RNA) where: Base-Base interactions energy: -315.303 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.720 local terms energy: -220.910810 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -32.836 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -238.997293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997293 (E_RNA) where: Base-Base interactions energy: -120.562 where: short stacking energy: -67.994 Base-Backbone interact. energy: 2.368 local terms energy: -120.803892 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: 8.118 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) out arg RESULTS//1/R1261-30a7672e_01 DONE DONE