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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-04fe6f26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-04fe6f26/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -426.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.715274 (E_RNA) where: Base-Base interactions energy: -191.637 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.103 local terms energy: -234.975225 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -26.585 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -392.611310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611310 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -131.416 Base-Backbone interact. energy: -1.592 local terms energy: -220.483814 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -386.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397641 (E_RNA) where: Base-Base interactions energy: -192.186 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.384 local terms energy: -193.828024 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -339.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.201081 (E_RNA) where: Base-Base interactions energy: -146.514 where: short stacking energy: -110.003 Base-Backbone interact. energy: 0.003 local terms energy: -192.689457 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -19.138 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -312.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.057848 (E_RNA) where: Base-Base interactions energy: -116.545 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.131 local terms energy: -195.381383 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -319.079325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.079325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.079325 (E_RNA) where: Base-Base interactions energy: -134.119 where: short stacking energy: -96.050 Base-Backbone interact. energy: -1.065 local terms energy: -183.894883 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -306.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781616 (E_RNA) where: Base-Base interactions energy: -8.314 where: short stacking energy: -8.314 Base-Backbone interact. energy: -0.000 local terms energy: -298.467725 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -306.000551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.000551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.000551 (E_RNA) where: Base-Base interactions energy: -4.082 where: short stacking energy: -4.082 Base-Backbone interact. energy: -0.000 local terms energy: -301.918345 where: bonds (distance) C4'-P energy: -75.374 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -65.255 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -307.668523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.668523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.668523 (E_RNA) where: Base-Base interactions energy: -9.776 where: short stacking energy: -9.776 Base-Backbone interact. energy: -0.000 local terms energy: -297.892235 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -34.704 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: 2 Temperature: 1.350000 Total energy: -308.512685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512685 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.000 local terms energy: -264.546131 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -34.838 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -466.117979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117979 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -176.586 Base-Backbone interact. energy: -1.564 local terms energy: -223.013352 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -40.135 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -459.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992245 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -165.204 Base-Backbone interact. energy: 0.760 local terms energy: -206.492619 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -28.244 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -415.321715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.321715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321715 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.175 local terms energy: -196.295952 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -24.470 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -363.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.855442 (E_RNA) where: Base-Base interactions energy: -173.577 where: short stacking energy: -123.823 Base-Backbone interact. energy: 1.492 local terms energy: -191.770688 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -23.058 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -341.091538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091538 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.689 local terms energy: -186.186188 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -18.884 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -379.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.078123 (E_RNA) where: Base-Base interactions energy: -181.645 where: short stacking energy: -99.626 Base-Backbone interact. energy: -3.726 local terms energy: -193.706984 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -18.886 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -280.221077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.221077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.221077 (E_RNA) where: Base-Base interactions energy: -128.354 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.777 local terms energy: -151.090181 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -9.791 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -252.438211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.438211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438211 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -62.413 Base-Backbone interact. energy: 3.635 local terms energy: -149.251946 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -0.955 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -261.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.209637 (E_RNA) where: Base-Base interactions energy: -109.739 where: short stacking energy: -70.390 Base-Backbone interact. energy: -1.172 local terms energy: -150.298391 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -226.830424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.830424 (E_RNA) where: Base-Base interactions energy: -90.265 where: short stacking energy: -67.017 Base-Backbone interact. energy: 3.575 local terms energy: -140.140284 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.453 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -586.342178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342178 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -172.325 Base-Backbone interact. energy: 1.184 local terms energy: -244.301638 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -534.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392639 (E_RNA) where: Base-Base interactions energy: -322.755 where: short stacking energy: -140.132 Base-Backbone interact. energy: -1.772 local terms energy: -209.866451 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -30.178 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: 4 Temperature: 1.000000 Total energy: -458.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818511 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.257 local terms energy: -219.921597 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -44.279 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -429.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.674520 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.993 local terms energy: -205.272708 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -28.293 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -435.570138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.570138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.570138 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -128.462 Base-Backbone interact. energy: 1.039 local terms energy: -192.143082 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.697619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697619 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -110.950 Base-Backbone interact. energy: -1.175 local terms energy: -174.003759 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -267.691062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691062 (E_RNA) where: Base-Base interactions energy: -112.578 where: short stacking energy: -88.498 Base-Backbone interact. energy: -0.263 local terms energy: -154.850110 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -275.880252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.880252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.880252 (E_RNA) where: Base-Base interactions energy: -131.077 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.587 local terms energy: -144.216110 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -284.247255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.247255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.247255 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.898 local terms energy: -140.400675 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -206.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584460 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.627 local terms energy: -133.630402 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: 9.678 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -643.869627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.869627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.869627 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.637 local terms energy: -244.013553 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -597.396433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396433 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -167.570 Base-Backbone interact. energy: -1.061 local terms energy: -228.287732 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -484.467623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.467623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467623 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -168.759 Base-Backbone interact. energy: 1.729 local terms energy: -218.924967 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -37.685 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -458.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.365417 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.923 local terms energy: -198.622548 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -438.504192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.504192 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -129.288 Base-Backbone interact. energy: 0.378 local terms energy: -181.097615 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -26.873 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -299.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.124973 (E_RNA) where: Base-Base interactions energy: -108.231 where: short stacking energy: -87.100 Base-Backbone interact. energy: 0.449 local terms energy: -191.342803 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -22.373 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -280.692300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692300 (E_RNA) where: Base-Base interactions energy: -117.442 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.887 local terms energy: -162.363599 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -14.029 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -332.309386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309386 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -103.055 Base-Backbone interact. energy: 1.245 local terms energy: -165.281095 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -7.331 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -228.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.013318 (E_RNA) where: Base-Base interactions energy: -81.251 where: short stacking energy: -51.827 Base-Backbone interact. energy: 0.055 local terms energy: -146.817145 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: 6.302 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: 5 Temperature: 1.350000 Total energy: -207.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.613366 (E_RNA) where: Base-Base interactions energy: -63.534 where: short stacking energy: -62.049 Base-Backbone interact. energy: 1.575 local terms energy: -145.653958 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -642.178771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178771 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -195.607 Base-Backbone interact. energy: 4.068 local terms energy: -238.163793 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.777 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: 6 Temperature: 0.950000 Total energy: -642.605520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.605520 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -188.512 Base-Backbone interact. energy: -2.748 local terms energy: -221.758642 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -535.377833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.377833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377833 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.755 local terms energy: -214.748323 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -461.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358155 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -143.480 Base-Backbone interact. energy: 0.158 local terms energy: -203.430785 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -32.409 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -442.227766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227766 (E_RNA) where: Base-Base interactions energy: -233.152 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.783 local terms energy: -208.292802 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -39.837 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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -372.431098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.431098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.431098 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.073 local terms energy: -200.926495 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -361.526022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.526022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.526022 (E_RNA) where: Base-Base interactions energy: -196.244 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.714 local terms energy: -164.568418 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -21.853 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -265.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.160971 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.828 local terms energy: -161.450436 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -2.789 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -228.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637744 (E_RNA) where: Base-Base interactions energy: -71.498 where: short stacking energy: -64.386 Base-Backbone interact. energy: 0.933 local terms energy: -158.072194 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -9.026 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -206.720969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.720969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.720969 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -73.658 Base-Backbone interact. energy: 3.946 local terms energy: -134.772469 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -647.093865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093865 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -195.359 Base-Backbone interact. energy: 0.481 local terms energy: -243.571200 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -36.777 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -634.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.639184 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -187.504 Base-Backbone interact. energy: -1.495 local terms energy: -234.996996 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -37.951 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: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -549.749130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749130 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -168.407 Base-Backbone interact. energy: 0.746 local terms energy: -229.690731 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -43.305 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -467.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.998665 (E_RNA) where: Base-Base interactions energy: -260.738 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.309 local terms energy: -206.951125 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -421.418174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.418174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.418174 (E_RNA) where: Base-Base interactions energy: -243.725 where: short stacking energy: -152.658 Base-Backbone interact. energy: 0.344 local terms energy: -178.036830 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -38.221 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -420.166364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.166364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.166364 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.822 local terms energy: -183.920956 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -28.384 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -331.816125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816125 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -93.141 Base-Backbone interact. energy: 0.491 local terms energy: -173.048915 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -256.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.219613 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -83.054 Base-Backbone interact. energy: -1.641 local terms energy: -132.529471 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -10.330 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -235.296323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.296323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.296323 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -62.222 Base-Backbone interact. energy: 2.137 local terms energy: -146.550085 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -220.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.173686 (E_RNA) where: Base-Base interactions energy: -93.437 where: short stacking energy: -87.464 Base-Backbone interact. energy: 2.580 local terms energy: -129.315965 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -662.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.155163 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.299 local terms energy: -243.774997 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -54.736 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -629.675115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.675115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.675115 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.512 local terms energy: -248.812842 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -544.121132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121132 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.973 local terms energy: -215.367505 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -37.107 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: 8 Temperature: 1.050000 Total energy: -501.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621569 (E_RNA) where: Base-Base interactions energy: -296.605 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.195 local terms energy: -204.822181 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -485.449301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.449301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449301 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -154.735 Base-Backbone interact. energy: -2.048 local terms energy: -194.168557 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -36.247 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -437.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.117305 (E_RNA) where: Base-Base interactions energy: -253.943 where: short stacking energy: -106.589 Base-Backbone interact. energy: -1.241 local terms energy: -181.933445 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -21.800 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -303.327017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.327017 (E_RNA) where: Base-Base interactions energy: -128.705 where: short stacking energy: -91.218 Base-Backbone interact. energy: -1.206 local terms energy: -173.415580 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -235.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.588896 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -67.305 Base-Backbone interact. energy: -1.324 local terms energy: -146.939792 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -254.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.531030 (E_RNA) where: Base-Base interactions energy: -92.000 where: short stacking energy: -80.718 Base-Backbone interact. energy: -0.525 local terms energy: -162.006003 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -207.922716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.922716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.922716 (E_RNA) where: Base-Base interactions energy: -76.501 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.722 local terms energy: -130.699750 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -661.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.535221 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.594 local terms energy: -219.155884 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -40.023 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -689.577221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.577221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.577221 (E_RNA) where: Base-Base interactions energy: -463.670 where: short stacking energy: -188.365 Base-Backbone interact. energy: -1.004 local terms energy: -224.903553 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -564.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554732 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -170.924 Base-Backbone interact. energy: -1.415 local terms energy: -225.371230 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -604.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316089 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -188.378 Base-Backbone interact. energy: -0.762 local terms energy: -230.613150 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -475.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.591469 (E_RNA) where: Base-Base interactions energy: -293.908 where: short stacking energy: -154.899 Base-Backbone interact. energy: -1.404 local terms energy: -180.278714 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -33.059 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -438.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.970915 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -123.775 Base-Backbone interact. energy: 2.480 local terms energy: -183.564900 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -18.084 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -294.416708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.416708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.416708 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -87.017 Base-Backbone interact. energy: 0.290 local terms energy: -168.923970 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -21.337 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -246.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.170772 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -81.332 Base-Backbone interact. energy: -1.403 local terms energy: -138.198055 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: 0.825 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -234.480078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.480078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480078 (E_RNA) where: Base-Base interactions energy: -97.806 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.136 local terms energy: -136.538454 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: 0.809 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: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -216.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510940 (E_RNA) where: Base-Base interactions energy: -88.561 where: short stacking energy: -80.876 Base-Backbone interact. energy: 1.254 local terms energy: -129.204263 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -729.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.686604 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -200.556 Base-Backbone interact. energy: -1.902 local terms energy: -242.504604 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -50.896 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: 10 Temperature: 0.950000 Total energy: -642.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.612008 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.610 local terms energy: -232.302057 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -647.659208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.659208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.659208 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.658 local terms energy: -235.592225 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -500.503507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503507 (E_RNA) where: Base-Base interactions energy: -284.615 where: short stacking energy: -160.590 Base-Backbone interact. energy: -1.348 local terms energy: -214.540667 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -39.323 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -485.787718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.787718 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -148.700 Base-Backbone interact. energy: -1.229 local terms energy: -211.642368 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -43.871 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -430.363324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.363324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.363324 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -114.837 Base-Backbone interact. energy: -1.610 local terms energy: -166.136142 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -267.848128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.848128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.848128 (E_RNA) where: Base-Base interactions energy: -97.174 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.458 local terms energy: -170.216270 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -9.457 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -263.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.206678 (E_RNA) where: Base-Base interactions energy: -105.050 where: short stacking energy: -73.968 Base-Backbone interact. energy: 1.403 local terms energy: -159.560488 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -279.724623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.724623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.724623 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -78.208 Base-Backbone interact. energy: -1.900 local terms energy: -140.369177 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -2.871 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: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -231.404098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.404098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.404098 (E_RNA) where: Base-Base interactions energy: -90.933 where: short stacking energy: -65.454 Base-Backbone interact. energy: -1.929 local terms energy: -138.541335 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -737.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.449494 (E_RNA) where: Base-Base interactions energy: -499.630 where: short stacking energy: -209.446 Base-Backbone interact. energy: -0.611 local terms energy: -237.208227 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -658.052905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.052905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.052905 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.464 local terms energy: -240.799147 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -629.374493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.374493 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -184.641 Base-Backbone interact. energy: -1.745 local terms energy: -211.032484 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -23.075 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -545.203607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.203607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203607 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -152.351 Base-Backbone interact. energy: -3.824 local terms energy: -201.474058 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -33.371 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -517.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.536553 (E_RNA) where: Base-Base interactions energy: -321.508 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.320 local terms energy: -195.708482 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -29.704 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -465.566285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.566285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.566285 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.318 local terms energy: -189.899033 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -269.787785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.787785 (E_RNA) where: Base-Base interactions energy: -111.481 where: short stacking energy: -85.916 Base-Backbone interact. energy: 0.639 local terms energy: -158.944898 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -315.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651230 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.673 local terms energy: -157.540046 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -279.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.677867 (E_RNA) where: Base-Base interactions energy: -136.060 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.265 local terms energy: -143.353193 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -4.724 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: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -234.549109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.549109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549109 (E_RNA) where: Base-Base interactions energy: -87.665 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.409 local terms energy: -146.475312 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -727.808001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.808001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.808001 (E_RNA) where: Base-Base interactions energy: -483.937 where: short stacking energy: -201.953 Base-Backbone interact. energy: 0.098 local terms energy: -243.968978 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -40.077 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -632.312680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.312680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.312680 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -180.639 Base-Backbone interact. energy: -1.015 local terms energy: -211.188358 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -46.948 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -681.523744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.523744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.523744 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -214.290 Base-Backbone interact. energy: -1.100 local terms energy: -240.426773 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -24.480 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -610.496560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496560 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -159.105 Base-Backbone interact. energy: 0.138 local terms energy: -213.982443 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -43.871 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -481.119229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.119229 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -145.221 Base-Backbone interact. energy: -1.692 local terms energy: -207.863619 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -33.630 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -466.129580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.129580 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.079 local terms energy: -187.560480 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -346.171763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.171763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.171763 (E_RNA) where: Base-Base interactions energy: -203.108 where: short stacking energy: -103.176 Base-Backbone interact. energy: -0.332 local terms energy: -142.731488 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -258.112166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112166 (E_RNA) where: Base-Base interactions energy: -100.831 where: short stacking energy: -72.449 Base-Backbone interact. energy: -3.969 local terms energy: -153.312880 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -10.030 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -259.118581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.118581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.118581 (E_RNA) where: Base-Base interactions energy: -110.914 where: short stacking energy: -74.975 Base-Backbone interact. energy: -1.310 local terms energy: -146.894344 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: 9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -224.501111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.501111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.501111 (E_RNA) where: Base-Base interactions energy: -80.076 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.873 local terms energy: -143.551887 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: 2.809 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -725.685971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.685971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.685971 (E_RNA) where: Base-Base interactions energy: -477.216 where: short stacking energy: -179.394 Base-Backbone interact. energy: -1.331 local terms energy: -247.139041 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -47.706 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -677.098175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.098175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098175 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -204.127 Base-Backbone interact. energy: -0.194 local terms energy: -227.480968 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -639.633549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.633549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.633549 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.289 local terms energy: -234.039944 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -55.069 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -555.120065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.120065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.120065 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -149.781 Base-Backbone interact. energy: -2.366 local terms energy: -194.231707 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -487.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619630 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -151.354 Base-Backbone interact. energy: 0.731 local terms energy: -198.814226 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -32.167 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -490.763829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763829 (E_RNA) where: Base-Base interactions energy: -294.422 where: short stacking energy: -142.764 Base-Backbone interact. energy: 3.103 local terms energy: -199.444839 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -32.985 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -359.437447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.437447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437447 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -103.425 Base-Backbone interact. energy: -1.244 local terms energy: -178.648801 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -250.741392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741392 (E_RNA) where: Base-Base interactions energy: -94.404 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.451 local terms energy: -155.886903 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -9.860 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: 13 Temperature: 1.300000 Total energy: -219.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.105030 (E_RNA) where: Base-Base interactions energy: -83.758 where: short stacking energy: -67.797 Base-Backbone interact. energy: -0.675 local terms energy: -134.671343 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -228.810678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.810678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810678 (E_RNA) where: Base-Base interactions energy: -110.233 where: short stacking energy: -67.532 Base-Backbone interact. energy: -2.683 local terms energy: -115.894988 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: 1.648 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: 14 Temperature: 0.900000 Total energy: -717.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.141611 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -206.143 Base-Backbone interact. energy: -0.875 local terms energy: -266.503158 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -68.828 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -752.499460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.499460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.499460 (E_RNA) where: Base-Base interactions energy: -490.038 where: short stacking energy: -206.359 Base-Backbone interact. energy: -0.356 local terms energy: -262.105606 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -57.743 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -636.619312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.619312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.619312 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -185.518 Base-Backbone interact. energy: 0.437 local terms energy: -239.589039 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -565.406288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.406288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406288 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -181.571 Base-Backbone interact. energy: -0.186 local terms energy: -206.516193 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -51.374 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: 14 Temperature: 1.100000 Total energy: -519.700164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.700164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.700164 (E_RNA) where: Base-Base interactions energy: -315.672 where: short stacking energy: -165.954 Base-Backbone interact. energy: -1.052 local terms energy: -202.976884 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.941 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -460.546637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546637 (E_RNA) where: Base-Base interactions energy: -275.790 where: short stacking energy: -135.834 Base-Backbone interact. energy: -1.371 local terms energy: -183.385569 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -343.876880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.876880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876880 (E_RNA) where: Base-Base interactions energy: -163.847 where: short stacking energy: -104.547 Base-Backbone interact. energy: 0.673 local terms energy: -180.703556 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -12.537 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -317.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.848760 (E_RNA) where: Base-Base interactions energy: -132.938 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.582 local terms energy: -184.328835 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -23.623 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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -260.740317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.740317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.740317 (E_RNA) where: Base-Base interactions energy: -115.763 where: short stacking energy: -78.080 Base-Backbone interact. energy: -2.387 local terms energy: -142.590973 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -215.842902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.842902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.842902 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.358 local terms energy: -136.744554 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: 13.442 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -781.131808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.131808 (E_RNA) where: Base-Base interactions energy: -506.916 where: short stacking energy: -234.547 Base-Backbone interact. energy: -2.234 local terms energy: -271.981863 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -758.277317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.277317 (E_RNA) where: Base-Base interactions energy: -504.323 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.447 local terms energy: -253.506657 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -52.360 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: 15 Temperature: 1.000000 Total energy: -635.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.918215 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.660 local terms energy: -232.345103 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -43.756 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -572.305744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305744 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -164.614 Base-Backbone interact. energy: -1.035 local terms energy: -208.377604 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -475.194018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194018 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.512 local terms energy: -190.556701 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -458.087898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.087898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087898 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -128.863 Base-Backbone interact. energy: 2.735 local terms energy: -187.556084 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -346.078730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.078730 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.123 local terms energy: -170.997871 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -16.355 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -346.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.987256 (E_RNA) where: Base-Base interactions energy: -185.841 where: short stacking energy: -106.764 Base-Backbone interact. energy: -1.092 local terms energy: -160.053807 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -15.666 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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -261.383731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383731 (E_RNA) where: Base-Base interactions energy: -102.701 where: short stacking energy: -70.359 Base-Backbone interact. energy: 1.488 local terms energy: -160.170783 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -1.644 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -220.698254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.698254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698254 (E_RNA) where: Base-Base interactions energy: -88.045 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.490 local terms energy: -132.163556 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -796.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.637831 (E_RNA) where: Base-Base interactions energy: -540.839 where: short stacking energy: -216.427 Base-Backbone interact. energy: -0.358 local terms energy: -255.440473 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -62.605 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -787.128452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.128452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.128452 (E_RNA) where: Base-Base interactions energy: -511.531 where: short stacking energy: -226.062 Base-Backbone interact. energy: -3.322 local terms energy: -272.274665 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -626.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.893945 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -160.824 Base-Backbone interact. energy: -1.905 local terms energy: -222.084888 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -639.657571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.657571 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -187.311 Base-Backbone interact. energy: -2.205 local terms energy: -232.106837 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -55.403 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.091372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091372 (E_RNA) where: Base-Base interactions energy: -298.343 where: short stacking energy: -153.094 Base-Backbone interact. energy: 0.892 local terms energy: -200.640473 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -464.759853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.759853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.759853 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -136.993 Base-Backbone interact. energy: 0.754 local terms energy: -205.538143 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -422.679976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.679976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.679976 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -123.726 Base-Backbone interact. energy: -1.635 local terms energy: -179.914379 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -342.167352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.167352 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.588 local terms energy: -160.919653 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: 0.331 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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -260.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.655586 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.617 local terms energy: -153.230672 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -28.479 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -206.358632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.358632 (E_RNA) where: Base-Base interactions energy: -82.617 where: short stacking energy: -69.546 Base-Backbone interact. energy: -3.372 local terms energy: -120.369718 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -0.121 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -788.601153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.601153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.601153 (E_RNA) where: Base-Base interactions energy: -542.702 where: short stacking energy: -225.533 Base-Backbone interact. energy: 0.400 local terms energy: -246.298953 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -59.472 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -773.432447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.432447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.432447 (E_RNA) where: Base-Base interactions energy: -520.346 where: short stacking energy: -240.087 Base-Backbone interact. energy: -1.712 local terms energy: -251.374440 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -70.041 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -620.344873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.344873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.344873 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -171.293 Base-Backbone interact. energy: -1.980 local terms energy: -219.907632 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -44.186 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: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -650.403855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.403855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.403855 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -190.226 Base-Backbone interact. energy: -0.018 local terms energy: -207.678087 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -49.323 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -504.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133909 (E_RNA) where: Base-Base interactions energy: -277.526 where: short stacking energy: -164.506 Base-Backbone interact. energy: -3.166 local terms energy: -223.441790 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -465.527133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.527133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527133 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.578 local terms energy: -180.399843 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -17.447 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -378.044385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.044385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044385 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.320 local terms energy: -164.117919 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -298.442215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.442215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.442215 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -85.783 Base-Backbone interact. energy: -0.133 local terms energy: -152.249219 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -6.242 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: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -261.753536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.753536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.753536 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -53.941 Base-Backbone interact. energy: 1.834 local terms energy: -156.995573 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: 5.586 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: 17 Temperature: 1.350000 Total energy: -207.980513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.980513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.980513 (E_RNA) where: Base-Base interactions energy: -80.499 where: short stacking energy: -75.028 Base-Backbone interact. energy: 1.580 local terms energy: -129.061933 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -778.306368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.306368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.306368 (E_RNA) where: Base-Base interactions energy: -502.519 where: short stacking energy: -241.566 Base-Backbone interact. energy: -2.595 local terms energy: -273.192135 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -782.315712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.315712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.315712 (E_RNA) where: Base-Base interactions energy: -548.086 where: short stacking energy: -216.165 Base-Backbone interact. energy: -0.395 local terms energy: -233.835120 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -670.720714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.720714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.720714 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -178.305 Base-Backbone interact. energy: -0.928 local terms energy: -227.785547 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -610.114492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.114492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114492 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.392 local terms energy: -227.368481 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -53.050 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -487.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.358678 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.780 local terms energy: -207.167070 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -29.726 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -475.536958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.536958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.536958 (E_RNA) where: Base-Base interactions energy: -282.186 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.587 local terms energy: -192.763790 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -41.028 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -372.571323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571323 (E_RNA) where: Base-Base interactions energy: -215.073 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.012 local terms energy: -157.486502 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -267.755942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755942 (E_RNA) where: Base-Base interactions energy: -131.128 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.311 local terms energy: -136.317740 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -291.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062283 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.924 local terms energy: -137.563834 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -4.644 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -223.553448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.553448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.553448 (E_RNA) where: Base-Base interactions energy: -70.111 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.528 local terms energy: -152.914384 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -803.188532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.188532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.188532 (E_RNA) where: Base-Base interactions energy: -528.170 where: short stacking energy: -256.505 Base-Backbone interact. energy: -1.254 local terms energy: -273.764083 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -771.754142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.754142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.754142 (E_RNA) where: Base-Base interactions energy: -528.707 where: short stacking energy: -218.285 Base-Backbone interact. energy: -0.693 local terms energy: -242.354978 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -63.583 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -681.059773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.059773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.059773 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -175.193 Base-Backbone interact. energy: -2.435 local terms energy: -226.503835 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -46.852 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -601.363202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363202 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -175.944 Base-Backbone interact. energy: 1.488 local terms energy: -213.473441 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.433664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.433664 (E_RNA) where: Base-Base interactions energy: -289.178 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.840 local terms energy: -193.415706 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.291731 (E_RNA) where: Base-Base interactions energy: -290.485 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.983 local terms energy: -186.824369 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -373.545566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545566 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.457 local terms energy: -166.249729 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -333.154132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.154132 (E_RNA) where: Base-Base interactions energy: -175.259 where: short stacking energy: -104.939 Base-Backbone interact. energy: 1.475 local terms energy: -159.370795 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -275.440742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.440742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.440742 (E_RNA) where: Base-Base interactions energy: -115.981 where: short stacking energy: -73.697 Base-Backbone interact. energy: 1.587 local terms energy: -161.046460 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -219.675039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.675039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.675039 (E_RNA) where: Base-Base interactions energy: -81.880 where: short stacking energy: -66.735 Base-Backbone interact. energy: -0.246 local terms energy: -137.549076 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: 0.581 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: 20 Temperature: 0.900000 Total energy: -805.051419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.051419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.051419 (E_RNA) where: Base-Base interactions energy: -547.359 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.293 local terms energy: -257.399182 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -62.247 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -778.277195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.277195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.277195 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -236.733 Base-Backbone interact. energy: -1.084 local terms energy: -242.161347 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -70.548 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -683.851074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.851074 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -179.727 Base-Backbone interact. energy: -1.846 local terms energy: -231.890260 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -48.237 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -596.810023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810023 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -166.565 Base-Backbone interact. energy: 1.286 local terms energy: -202.141815 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -462.188589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188589 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.224 local terms energy: -208.029568 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -36.682 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -493.955500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955500 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -136.144 Base-Backbone interact. energy: -1.541 local terms energy: -203.666515 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -408.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403152 (E_RNA) where: Base-Base interactions energy: -223.646 where: short stacking energy: -130.524 Base-Backbone interact. energy: 5.797 local terms energy: -190.555063 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -334.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.878237 (E_RNA) where: Base-Base interactions energy: -158.480 where: short stacking energy: -99.393 Base-Backbone interact. energy: -1.724 local terms energy: -174.674068 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -14.307 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -272.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772783 (E_RNA) where: Base-Base interactions energy: -139.036 where: short stacking energy: -63.856 Base-Backbone interact. energy: 2.182 local terms energy: -135.918711 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -210.644465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.644465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.644465 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.179 local terms energy: -139.320553 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.082 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -813.578055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.578055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.578055 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -244.855 Base-Backbone interact. energy: -1.214 local terms energy: -257.983655 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -64.202 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -765.523976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.523976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.523976 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -238.940 Base-Backbone interact. energy: -1.622 local terms energy: -252.264063 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -703.920436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.920436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.920436 (E_RNA) where: Base-Base interactions energy: -481.911 where: short stacking energy: -207.631 Base-Backbone interact. energy: -1.446 local terms energy: -220.563580 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -595.406598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.406598 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -184.567 Base-Backbone interact. energy: 0.627 local terms energy: -191.449246 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -37.523 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -515.615718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615718 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -177.449 Base-Backbone interact. energy: 2.275 local terms energy: -219.811623 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -41.564 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -436.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.658255 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.680 local terms energy: -187.223983 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -18.763 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -401.491902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.491902 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.551 local terms energy: -170.848294 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -20.859 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -347.274540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.274540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.274540 (E_RNA) where: Base-Base interactions energy: -190.230 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.880 local terms energy: -156.164094 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -18.943 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -288.080096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.080096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.080096 (E_RNA) where: Base-Base interactions energy: -147.007 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.754 local terms energy: -140.318973 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -200.182211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.182211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.182211 (E_RNA) where: Base-Base interactions energy: -44.180 where: short stacking energy: -44.453 Base-Backbone interact. energy: 0.237 local terms energy: -156.239297 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -807.062293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.062293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.062293 (E_RNA) where: Base-Base interactions energy: -541.592 where: short stacking energy: -225.673 Base-Backbone interact. energy: -1.154 local terms energy: -264.316303 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -68.182 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -791.020323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.020323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.020323 (E_RNA) where: Base-Base interactions energy: -520.645 where: short stacking energy: -239.044 Base-Backbone interact. energy: -2.172 local terms energy: -268.203665 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -698.269205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.269205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.269205 (E_RNA) where: Base-Base interactions energy: -472.398 where: short stacking energy: -195.855 Base-Backbone interact. energy: -0.771 local terms energy: -225.100498 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -55.052 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -615.882974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.882974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882974 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -188.144 Base-Backbone interact. energy: -0.720 local terms energy: -214.308948 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -468.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.243158 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -132.802 Base-Backbone interact. energy: -1.800 local terms energy: -208.677382 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -32.496 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -481.199123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.199123 (E_RNA) where: Base-Base interactions energy: -284.888 where: short stacking energy: -123.792 Base-Backbone interact. energy: -1.890 local terms energy: -194.420717 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -443.865530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.865530 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -135.597 Base-Backbone interact. energy: 1.180 local terms energy: -190.591372 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -32.099 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -348.998162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.998162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998162 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.431 local terms energy: -154.349082 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -266.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.148996 (E_RNA) where: Base-Base interactions energy: -104.128 where: short stacking energy: -55.975 Base-Backbone interact. energy: -0.861 local terms energy: -161.159416 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: 3.619 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -209.935355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.935355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.935355 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -55.858 Base-Backbone interact. energy: 0.793 local terms energy: -150.111709 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -801.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.653906 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -248.768 Base-Backbone interact. energy: -0.249 local terms energy: -260.801022 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -67.771 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -782.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401767 (E_RNA) where: Base-Base interactions energy: -534.254 where: short stacking energy: -221.725 Base-Backbone interact. energy: -1.177 local terms energy: -246.970413 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -701.052743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.052743 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -205.292 Base-Backbone interact. energy: -1.792 local terms energy: -245.977106 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -58.463 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -645.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.384487 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -184.686 Base-Backbone interact. energy: -1.186 local terms energy: -232.315031 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -47.679 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -486.307349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.307349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.307349 (E_RNA) where: Base-Base interactions energy: -298.155 where: short stacking energy: -136.281 Base-Backbone interact. energy: -1.999 local terms energy: -186.153321 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -27.237 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -506.807847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.807847 (E_RNA) where: Base-Base interactions energy: -301.535 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.633 local terms energy: -204.639997 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -35.045 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -453.605738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.605738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605738 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.713 local terms energy: -177.180253 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -18.240 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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -370.303258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.303258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.303258 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -109.680 Base-Backbone interact. energy: -1.369 local terms energy: -166.354667 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -10.015 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -290.907968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.907968 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -82.116 Base-Backbone interact. energy: -1.602 local terms energy: -146.737338 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: 2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.256053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.256053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.256053 (E_RNA) where: Base-Base interactions energy: -105.366 where: short stacking energy: -61.698 Base-Backbone interact. energy: -1.496 local terms energy: -126.394609 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: 9.775 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -783.392929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.392929 (E_RNA) where: Base-Base interactions energy: -531.166 where: short stacking energy: -242.677 Base-Backbone interact. energy: 1.023 local terms energy: -253.250113 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -66.758 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: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -790.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.922625 (E_RNA) where: Base-Base interactions energy: -530.746 where: short stacking energy: -231.276 Base-Backbone interact. energy: -1.468 local terms energy: -258.709071 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -714.372151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.372151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.372151 (E_RNA) where: Base-Base interactions energy: -460.646 where: short stacking energy: -216.687 Base-Backbone interact. energy: -0.930 local terms energy: -252.796182 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -674.038630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.038630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.038630 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -194.913 Base-Backbone interact. energy: 1.658 local terms energy: -225.044414 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -48.333 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -516.184300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.184300 (E_RNA) where: Base-Base interactions energy: -303.894 where: short stacking energy: -144.663 Base-Backbone interact. energy: -2.744 local terms energy: -209.546677 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -37.972 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -432.441185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.441185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.441185 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -126.245 Base-Backbone interact. energy: -1.416 local terms energy: -189.691317 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -450.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312689 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -131.057 Base-Backbone interact. energy: 0.643 local terms energy: -179.455896 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -340.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886607 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.757 local terms energy: -151.675674 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -252.634231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.634231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.634231 (E_RNA) where: Base-Base interactions energy: -92.986 where: short stacking energy: -91.184 Base-Backbone interact. energy: -2.596 local terms energy: -157.052058 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -246.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.837143 (E_RNA) where: Base-Base interactions energy: -127.397 where: short stacking energy: -74.887 Base-Backbone interact. energy: -1.086 local terms energy: -118.353960 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -780.772332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.772332 (E_RNA) where: Base-Base interactions energy: -523.831 where: short stacking energy: -233.585 Base-Backbone interact. energy: -1.371 local terms energy: -255.570429 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -65.252 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: 25 Temperature: 0.950000 Total energy: -787.344608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.344608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.344608 (E_RNA) where: Base-Base interactions energy: -528.657 where: short stacking energy: -200.988 Base-Backbone interact. energy: -1.255 local terms energy: -257.432447 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -732.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.564266 (E_RNA) where: Base-Base interactions energy: -486.219 where: short stacking energy: -219.307 Base-Backbone interact. energy: -0.791 local terms energy: -245.554587 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -596.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770331 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.110 local terms energy: -211.129505 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -552.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698749 (E_RNA) where: Base-Base interactions energy: -326.794 where: short stacking energy: -181.718 Base-Backbone interact. energy: -0.442 local terms energy: -225.462522 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -468.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.295266 (E_RNA) where: Base-Base interactions energy: -277.148 where: short stacking energy: -127.434 Base-Backbone interact. energy: -1.878 local terms energy: -189.269718 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -425.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.438159 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.399 local terms energy: -171.539337 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -244.281250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.281250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.281250 (E_RNA) where: Base-Base interactions energy: -95.680 where: short stacking energy: -65.355 Base-Backbone interact. energy: -2.580 local terms energy: -146.021696 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: 5.255 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -341.477529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477529 (E_RNA) where: Base-Base interactions energy: -172.736 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.066 local terms energy: -168.675899 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -215.742960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.742960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.742960 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -65.377 Base-Backbone interact. energy: -1.954 local terms energy: -140.669434 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -3.970 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -783.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.772705 (E_RNA) where: Base-Base interactions energy: -514.583 where: short stacking energy: -232.535 Base-Backbone interact. energy: -0.723 local terms energy: -268.467043 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -65.376 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -772.711207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.711207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.711207 (E_RNA) where: Base-Base interactions energy: -521.266 where: short stacking energy: -217.462 Base-Backbone interact. energy: -2.677 local terms energy: -248.768141 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -716.065504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.065504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.065504 (E_RNA) where: Base-Base interactions energy: -473.973 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.009 local terms energy: -242.083052 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -64.779 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -617.548199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.548199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.548199 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -161.172 Base-Backbone interact. energy: -1.241 local terms energy: -197.394281 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -554.631591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631591 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -169.315 Base-Backbone interact. energy: -1.232 local terms energy: -204.108771 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -499.320031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.320031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320031 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.989 local terms energy: -196.923809 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -401.980469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.980469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980469 (E_RNA) where: Base-Base interactions energy: -216.312 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.469 local terms energy: -185.199492 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -19.471 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -255.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.512192 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -96.818 Base-Backbone interact. energy: 0.944 local terms energy: -143.375795 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -2.325 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -375.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.350765 (E_RNA) where: Base-Base interactions energy: -201.182 where: short stacking energy: -119.785 Base-Backbone interact. energy: -1.125 local terms energy: -173.044374 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -14.459 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -209.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.834885 (E_RNA) where: Base-Base interactions energy: -82.351 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.433 local terms energy: -127.051031 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -0.476 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -786.610507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.610507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.610507 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -230.034 Base-Backbone interact. energy: -1.638 local terms energy: -258.802378 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -67.442 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -757.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.590888 (E_RNA) where: Base-Base interactions energy: -499.435 where: short stacking energy: -235.009 Base-Backbone interact. energy: -1.315 local terms energy: -256.840588 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -708.951883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.951883 (E_RNA) where: Base-Base interactions energy: -466.399 where: short stacking energy: -211.099 Base-Backbone interact. energy: -0.587 local terms energy: -241.965874 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -601.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751839 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.536 local terms energy: -218.513723 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.184 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: 27 Temperature: 1.100000 Total energy: -522.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325632 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -147.247 Base-Backbone interact. energy: 0.833 local terms energy: -212.858162 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -35.354 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -508.892906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892906 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.056 local terms energy: -187.719550 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -415.947041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.947041 (E_RNA) where: Base-Base interactions energy: -225.441 where: short stacking energy: -119.757 Base-Backbone interact. energy: -1.730 local terms energy: -188.775694 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -22.858 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -360.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.642637 (E_RNA) where: Base-Base interactions energy: -192.032 where: short stacking energy: -106.919 Base-Backbone interact. energy: 0.491 local terms energy: -169.101607 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -13.516 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -227.883005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.883005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.883005 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -68.636 Base-Backbone interact. energy: -1.156 local terms energy: -132.999744 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -16.266 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -213.412171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.412171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.412171 (E_RNA) where: Base-Base interactions energy: -63.051 where: short stacking energy: -43.955 Base-Backbone interact. energy: 1.443 local terms energy: -151.803686 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: 5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -782.379088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.379088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.379088 (E_RNA) where: Base-Base interactions energy: -524.289 where: short stacking energy: -221.271 Base-Backbone interact. energy: 1.669 local terms energy: -259.759756 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -61.149 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -777.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.098773 (E_RNA) where: Base-Base interactions energy: -513.509 where: short stacking energy: -230.170 Base-Backbone interact. energy: 0.610 local terms energy: -264.200026 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -73.485 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: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -706.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.204654 (E_RNA) where: Base-Base interactions energy: -466.387 where: short stacking energy: -201.458 Base-Backbone interact. energy: -2.679 local terms energy: -237.138753 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -55.361 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -623.734956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734956 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -167.803 Base-Backbone interact. energy: -1.430 local terms energy: -218.180343 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -34.291 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -582.383767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383767 (E_RNA) where: Base-Base interactions energy: -366.141 where: short stacking energy: -178.359 Base-Backbone interact. energy: -0.950 local terms energy: -215.292801 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -46.312 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -532.167280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167280 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -183.575 Base-Backbone interact. energy: -0.313 local terms energy: -194.158118 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -415.481644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.481644 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -113.671 Base-Backbone interact. energy: 0.345 local terms energy: -190.266896 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -24.489 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -369.446263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.446263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446263 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -129.282 Base-Backbone interact. energy: -1.173 local terms energy: -157.906192 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -211.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702641 (E_RNA) where: Base-Base interactions energy: -73.830 where: short stacking energy: -54.899 Base-Backbone interact. energy: 1.383 local terms energy: -139.256346 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: 9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -198.207569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.207569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.207569 (E_RNA) where: Base-Base interactions energy: -59.047 where: short stacking energy: -52.519 Base-Backbone interact. energy: -1.423 local terms energy: -137.737743 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: 7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -747.965463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.965463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.965463 (E_RNA) where: Base-Base interactions energy: -498.956 where: short stacking energy: -215.315 Base-Backbone interact. energy: -1.278 local terms energy: -247.732007 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -775.986834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.986834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.986834 (E_RNA) where: Base-Base interactions energy: -525.732 where: short stacking energy: -238.613 Base-Backbone interact. energy: -0.061 local terms energy: -250.193773 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -67.376 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -726.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.096267 (E_RNA) where: Base-Base interactions energy: -492.477 where: short stacking energy: -205.148 Base-Backbone interact. energy: -2.273 local terms energy: -231.345941 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -59.341 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -593.600020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600020 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -179.329 Base-Backbone interact. energy: 1.748 local terms energy: -212.373424 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -48.504 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -679.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.867724 (E_RNA) where: Base-Base interactions energy: -456.691 where: short stacking energy: -198.239 Base-Backbone interact. energy: -0.252 local terms energy: -222.924847 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -59.312 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -537.968847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968847 (E_RNA) where: Base-Base interactions energy: -321.738 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.643 local terms energy: -215.588206 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -47.340 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -401.648567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.648567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.648567 (E_RNA) where: Base-Base interactions energy: -236.715 where: short stacking energy: -116.178 Base-Backbone interact. energy: 0.639 local terms energy: -165.571729 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -18.265 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -390.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.958303 (E_RNA) where: Base-Base interactions energy: -211.751 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.513 local terms energy: -178.694859 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -219.883126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.883126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.883126 (E_RNA) where: Base-Base interactions energy: -84.554 where: short stacking energy: -68.487 Base-Backbone interact. energy: 0.189 local terms energy: -135.518215 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: 8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -213.812828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.812828 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -58.499 Base-Backbone interact. energy: 1.721 local terms energy: -140.377041 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: 8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -807.373669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.373669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.373669 (E_RNA) where: Base-Base interactions energy: -540.871 where: short stacking energy: -228.968 Base-Backbone interact. energy: 2.412 local terms energy: -268.914238 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -67.401 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -759.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.800662 (E_RNA) where: Base-Base interactions energy: -508.335 where: short stacking energy: -230.913 Base-Backbone interact. energy: -0.305 local terms energy: -251.160151 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -58.959 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -737.794960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.794960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.794960 (E_RNA) where: Base-Base interactions energy: -507.512 where: short stacking energy: -201.401 Base-Backbone interact. energy: -2.448 local terms energy: -227.834418 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -605.624998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624998 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -198.439 Base-Backbone interact. energy: 0.564 local terms energy: -209.831587 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -675.522137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.522137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.522137 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -192.299 Base-Backbone interact. energy: -0.647 local terms energy: -224.850494 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -533.599139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599139 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -172.294 Base-Backbone interact. energy: -1.110 local terms energy: -205.443025 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -37.781 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -386.875960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.875960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.875960 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -103.513 Base-Backbone interact. energy: -0.741 local terms energy: -164.365514 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -8.521 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -354.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.191516 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -103.386 Base-Backbone interact. energy: 1.644 local terms energy: -183.268048 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -207.896475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.896475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.896475 (E_RNA) where: Base-Base interactions energy: -68.778 where: short stacking energy: -64.633 Base-Backbone interact. energy: -1.524 local terms energy: -137.594947 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: 13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -235.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342347 (E_RNA) where: Base-Base interactions energy: -93.470 where: short stacking energy: -55.237 Base-Backbone interact. energy: -1.483 local terms energy: -140.389718 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: 5.947 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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -800.854721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.854721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.854721 (E_RNA) where: Base-Base interactions energy: -526.046 where: short stacking energy: -223.924 Base-Backbone interact. energy: 1.506 local terms energy: -276.314419 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -779.428537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.428537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.428537 (E_RNA) where: Base-Base interactions energy: -538.109 where: short stacking energy: -214.390 Base-Backbone interact. energy: -2.701 local terms energy: -238.618566 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -60.641 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -750.891127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.891127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.891127 (E_RNA) where: Base-Base interactions energy: -504.379 where: short stacking energy: -212.786 Base-Backbone interact. energy: -0.904 local terms energy: -245.608046 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -712.594303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.594303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.594303 (E_RNA) where: Base-Base interactions energy: -485.278 where: short stacking energy: -199.667 Base-Backbone interact. energy: 0.643 local terms energy: -227.959943 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -51.781 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -693.291427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.291427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291427 (E_RNA) where: Base-Base interactions energy: -462.178 where: short stacking energy: -199.859 Base-Backbone interact. energy: -0.666 local terms energy: -230.447658 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -57.460 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -500.547102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547102 (E_RNA) where: Base-Base interactions energy: -301.875 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.351 local terms energy: -198.320352 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -392.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.419638 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -114.287 Base-Backbone interact. energy: -1.563 local terms energy: -176.818556 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -18.079 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -411.201104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.201104 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.032 local terms energy: -184.752983 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -235.047683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.047683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.047683 (E_RNA) where: Base-Base interactions energy: -90.246 where: short stacking energy: -80.924 Base-Backbone interact. energy: 0.185 local terms energy: -144.986740 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -224.475162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.475162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.475162 (E_RNA) where: Base-Base interactions energy: -85.069 where: short stacking energy: -66.959 Base-Backbone interact. energy: 1.278 local terms energy: -140.684664 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -790.226499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.226499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.226499 (E_RNA) where: Base-Base interactions energy: -527.679 where: short stacking energy: -230.217 Base-Backbone interact. energy: 0.331 local terms energy: -262.878875 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -778.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.253442 (E_RNA) where: Base-Base interactions energy: -520.273 where: short stacking energy: -213.408 Base-Backbone interact. energy: -2.535 local terms energy: -255.445190 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -740.389236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.389236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.389236 (E_RNA) where: Base-Base interactions energy: -498.078 where: short stacking energy: -216.987 Base-Backbone interact. energy: 3.736 local terms energy: -246.047320 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -61.813 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -675.392326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.392326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.392326 (E_RNA) where: Base-Base interactions energy: -457.392 where: short stacking energy: -169.496 Base-Backbone interact. energy: -1.053 local terms energy: -216.947064 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.873 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -647.306491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.306491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.306491 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.580 local terms energy: -225.739779 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -501.116657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.116657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116657 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -164.197 Base-Backbone interact. energy: 0.061 local terms energy: -203.205369 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -427.708384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.708384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.708384 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -123.623 Base-Backbone interact. energy: -0.538 local terms energy: -190.777964 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -343.158926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.158926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.158926 (E_RNA) where: Base-Base interactions energy: -175.175 where: short stacking energy: -91.974 Base-Backbone interact. energy: 1.090 local terms energy: -169.074132 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -10.186 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -234.676998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.676998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.676998 (E_RNA) where: Base-Base interactions energy: -97.316 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.367 local terms energy: -136.994357 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -214.678226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.678226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.678226 (E_RNA) where: Base-Base interactions energy: -68.116 where: short stacking energy: -67.652 Base-Backbone interact. energy: 0.217 local terms energy: -146.779585 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.498 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -810.453615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.453615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.453615 (E_RNA) where: Base-Base interactions energy: -549.714 where: short stacking energy: -244.495 Base-Backbone interact. energy: -0.133 local terms energy: -260.607244 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -69.859 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -752.224227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.224227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.224227 (E_RNA) where: Base-Base interactions energy: -488.991 where: short stacking energy: -228.143 Base-Backbone interact. energy: -2.195 local terms energy: -261.038108 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -786.296720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.296720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.296720 (E_RNA) where: Base-Base interactions energy: -537.505 where: short stacking energy: -223.800 Base-Backbone interact. energy: -0.944 local terms energy: -247.848054 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -692.101114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.101114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.101114 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -208.150 Base-Backbone interact. energy: -0.563 local terms energy: -243.359825 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -643.342095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.342095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.342095 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -198.451 Base-Backbone interact. energy: 4.392 local terms energy: -227.758472 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -476.359567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.359567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359567 (E_RNA) where: Base-Base interactions energy: -284.765 where: short stacking energy: -155.896 Base-Backbone interact. energy: -1.345 local terms energy: -190.249722 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -34.551 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -448.313222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.313222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313222 (E_RNA) where: Base-Base interactions energy: -253.622 where: short stacking energy: -117.406 Base-Backbone interact. energy: 0.482 local terms energy: -195.172746 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -31.971 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -392.852695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.852695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852695 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -128.480 Base-Backbone interact. energy: -2.221 local terms energy: -164.329308 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -245.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615148 (E_RNA) where: Base-Base interactions energy: -92.985 where: short stacking energy: -79.615 Base-Backbone interact. energy: 0.033 local terms energy: -152.663771 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -3.944 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -214.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.148704 (E_RNA) where: Base-Base interactions energy: -76.464 where: short stacking energy: -52.441 Base-Backbone interact. energy: 0.430 local terms energy: -138.115031 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: 7.734 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -815.874278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.874278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.874278 (E_RNA) where: Base-Base interactions energy: -535.469 where: short stacking energy: -237.415 Base-Backbone interact. energy: 0.040 local terms energy: -280.445005 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -38.843 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -766.732604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.732604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.732604 (E_RNA) where: Base-Base interactions energy: -507.275 where: short stacking energy: -226.532 Base-Backbone interact. energy: -1.009 local terms energy: -258.448979 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -786.069572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.069572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.069572 (E_RNA) where: Base-Base interactions energy: -541.307 where: short stacking energy: -219.990 Base-Backbone interact. energy: -1.239 local terms energy: -243.523280 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -67.329 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -701.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.023413 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.213 local terms energy: -253.777930 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -573.501460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501460 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -163.203 Base-Backbone interact. energy: 0.994 local terms energy: -197.319990 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -36.874 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -458.055672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.055672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.055672 (E_RNA) where: Base-Base interactions energy: -279.857 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.893 local terms energy: -177.306092 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -26.086 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -463.842268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842268 (E_RNA) where: Base-Base interactions energy: -270.223 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.967 local terms energy: -192.652153 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -36.027 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -402.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.034214 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -131.751 Base-Backbone interact. energy: 1.977 local terms energy: -168.265146 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -20.972 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: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -229.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986258 (E_RNA) where: Base-Base interactions energy: -86.889 where: short stacking energy: -79.178 Base-Backbone interact. energy: -1.621 local terms energy: -141.476341 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -228.718225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.718225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.718225 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -63.122 Base-Backbone interact. energy: 3.489 local terms energy: -161.679203 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -4.028 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -813.656998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.656998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.656998 (E_RNA) where: Base-Base interactions energy: -547.683 where: short stacking energy: -241.524 Base-Backbone interact. energy: -0.803 local terms energy: -265.171414 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -800.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.833215 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -226.457 Base-Backbone interact. energy: -0.738 local terms energy: -252.655957 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -747.920059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.920059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.920059 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -236.004 Base-Backbone interact. energy: -1.240 local terms energy: -251.765056 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -74.351 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -712.651222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.651222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.651222 (E_RNA) where: Base-Base interactions energy: -460.397 where: short stacking energy: -205.466 Base-Backbone interact. energy: -1.034 local terms energy: -251.220967 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -61.770 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -568.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066563 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.827 local terms energy: -202.364165 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -472.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916869 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.338 local terms energy: -190.386767 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -456.262275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262275 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.223 local terms energy: -203.558505 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -34.912 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -422.419739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419739 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -110.147 Base-Backbone interact. energy: -1.380 local terms energy: -192.919844 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -18.562 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: 35 Temperature: 1.300000 Total energy: -238.657170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657170 (E_RNA) where: Base-Base interactions energy: -90.693 where: short stacking energy: -50.230 Base-Backbone interact. energy: 1.937 local terms energy: -149.900723 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: 2.684 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -235.079488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.079488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.079488 (E_RNA) where: Base-Base interactions energy: -103.140 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.844 local terms energy: -131.095316 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: 6.243 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -829.499653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.499653 (E_RNA) where: Base-Base interactions energy: -549.602 where: short stacking energy: -233.460 Base-Backbone interact. energy: -4.381 local terms energy: -275.516062 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -74.973 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -803.093130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.093130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.093130 (E_RNA) where: Base-Base interactions energy: -551.909 where: short stacking energy: -235.479 Base-Backbone interact. energy: -1.248 local terms energy: -249.936585 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -65.662 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -724.748018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.748018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.748018 (E_RNA) where: Base-Base interactions energy: -471.797 where: short stacking energy: -213.260 Base-Backbone interact. energy: -1.981 local terms energy: -250.969654 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -66.277 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -716.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.507299 (E_RNA) where: Base-Base interactions energy: -473.321 where: short stacking energy: -218.719 Base-Backbone interact. energy: -0.361 local terms energy: -242.825880 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -64.907 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -630.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.627588 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -189.409 Base-Backbone interact. energy: -0.895 local terms energy: -215.480790 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -54.919 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -494.070920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070920 (E_RNA) where: Base-Base interactions energy: -293.927 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.912 local terms energy: -199.231433 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -524.792289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.792289 (E_RNA) where: Base-Base interactions energy: -329.662 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.426 local terms energy: -194.704115 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -36.635 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -417.932886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.932886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932886 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -125.216 Base-Backbone interact. energy: -2.250 local terms energy: -197.673563 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -31.092 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -247.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438765 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -44.852 Base-Backbone interact. energy: 1.566 local terms energy: -156.832096 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: 5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -209.123391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.123391 (E_RNA) where: Base-Base interactions energy: -55.201 where: short stacking energy: -42.097 Base-Backbone interact. energy: 0.260 local terms energy: -154.182611 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -799.900268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.900268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.900268 (E_RNA) where: Base-Base interactions energy: -526.403 where: short stacking energy: -226.254 Base-Backbone interact. energy: -2.476 local terms energy: -271.021064 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -72.819 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -822.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.415766 (E_RNA) where: Base-Base interactions energy: -567.957 where: short stacking energy: -242.614 Base-Backbone interact. energy: -1.950 local terms energy: -252.508169 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -749.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.502472 (E_RNA) where: Base-Base interactions energy: -487.678 where: short stacking energy: -218.734 Base-Backbone interact. energy: -2.104 local terms energy: -259.720600 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -71.456 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -730.123351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.123351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.123351 (E_RNA) where: Base-Base interactions energy: -490.762 where: short stacking energy: -209.874 Base-Backbone interact. energy: -1.396 local terms energy: -237.965501 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -51.371 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -577.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115691 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.881 local terms energy: -209.175938 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -41.849 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -582.222149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222149 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -173.525 Base-Backbone interact. energy: 2.570 local terms energy: -205.675029 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -457.798376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.798376 (E_RNA) where: Base-Base interactions energy: -282.869 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.180 local terms energy: -174.749280 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -415.176017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.176017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.176017 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -113.619 Base-Backbone interact. energy: -1.925 local terms energy: -156.747743 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -20.447 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -236.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.325957 (E_RNA) where: Base-Base interactions energy: -84.257 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.229 local terms energy: -151.840712 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -206.165112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.165112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.165112 (E_RNA) where: Base-Base interactions energy: -84.525 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.883 local terms energy: -120.757103 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -817.544072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.544072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.544072 (E_RNA) where: Base-Base interactions energy: -563.335 where: short stacking energy: -235.918 Base-Backbone interact. energy: -1.230 local terms energy: -252.979076 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -64.577 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: 38 Temperature: 0.950000 Total energy: -778.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.389959 (E_RNA) where: Base-Base interactions energy: -514.519 where: short stacking energy: -224.979 Base-Backbone interact. energy: -1.147 local terms energy: -262.723849 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -743.923831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.923831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.923831 (E_RNA) where: Base-Base interactions energy: -484.055 where: short stacking energy: -219.891 Base-Backbone interact. energy: -0.684 local terms energy: -259.185564 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -717.042038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.042038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.042038 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -214.953 Base-Backbone interact. energy: 2.379 local terms energy: -233.914365 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -65.590 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -615.787496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.787496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.787496 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -182.482 Base-Backbone interact. energy: 1.567 local terms energy: -205.745250 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -43.057 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -570.452119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452119 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -176.106 Base-Backbone interact. energy: -1.763 local terms energy: -200.830396 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -476.002206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.002206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.002206 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -149.918 Base-Backbone interact. energy: 0.305 local terms energy: -174.122380 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -24.937 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -419.463354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.463354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.463354 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.661 local terms energy: -187.915243 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -216.750945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.750945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750945 (E_RNA) where: Base-Base interactions energy: -78.443 where: short stacking energy: -49.112 Base-Backbone interact. energy: 1.658 local terms energy: -139.966777 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: 5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -204.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.465120 (E_RNA) where: Base-Base interactions energy: -85.450 where: short stacking energy: -62.074 Base-Backbone interact. energy: 1.100 local terms energy: -120.114323 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -825.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.950165 (E_RNA) where: Base-Base interactions energy: -570.282 where: short stacking energy: -237.615 Base-Backbone interact. energy: -1.817 local terms energy: -253.850948 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -70.147 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -794.321363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.321363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.321363 (E_RNA) where: Base-Base interactions energy: -518.738 where: short stacking energy: -230.938 Base-Backbone interact. energy: -2.159 local terms energy: -273.425122 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -37.288 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -779.971666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.971666 (E_RNA) where: Base-Base interactions energy: -517.270 where: short stacking energy: -239.349 Base-Backbone interact. energy: 0.274 local terms energy: -262.974944 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -75.209 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -718.139021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.139021 (E_RNA) where: Base-Base interactions energy: -483.415 where: short stacking energy: -217.429 Base-Backbone interact. energy: -1.181 local terms energy: -233.542586 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -636.641435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.641435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.641435 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -183.106 Base-Backbone interact. energy: 3.613 local terms energy: -222.100579 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -52.171 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.505126 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -148.864 Base-Backbone interact. energy: 2.814 local terms energy: -206.685168 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -35.265 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -518.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687532 (E_RNA) where: Base-Base interactions energy: -324.934 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.904 local terms energy: -192.850301 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -402.233039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.233039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.233039 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.944 local terms energy: -177.503704 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -255.093742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.093742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.093742 (E_RNA) where: Base-Base interactions energy: -107.440 where: short stacking energy: -89.804 Base-Backbone interact. energy: 2.865 local terms energy: -150.518999 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -9.106 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -208.703252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.703252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.703252 (E_RNA) where: Base-Base interactions energy: -74.454 where: short stacking energy: -60.615 Base-Backbone interact. energy: -0.836 local terms energy: -133.413373 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: 10.211 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -816.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.595298 (E_RNA) where: Base-Base interactions energy: -556.821 where: short stacking energy: -234.133 Base-Backbone interact. energy: -2.825 local terms energy: -256.948765 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -62.541 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -794.038115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.038115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.038115 (E_RNA) where: Base-Base interactions energy: -528.324 where: short stacking energy: -247.510 Base-Backbone interact. energy: -1.467 local terms energy: -264.247325 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -742.398970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.398970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.398970 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -232.912 Base-Backbone interact. energy: -1.767 local terms energy: -247.395999 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -71.721 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -747.502702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.502702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.502702 (E_RNA) where: Base-Base interactions energy: -496.309 where: short stacking energy: -220.149 Base-Backbone interact. energy: -0.506 local terms energy: -250.687159 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -67.801 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -610.996320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.996320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.996320 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.878 local terms energy: -224.525892 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -550.482486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482486 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.931 local terms energy: -182.563443 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -36.516 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -415.378173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.378173 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.779 local terms energy: -182.572952 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -22.990 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -483.072020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.072020 (E_RNA) where: Base-Base interactions energy: -306.303 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.582 local terms energy: -175.187665 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -228.437265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437265 (E_RNA) where: Base-Base interactions energy: -87.092 where: short stacking energy: -59.756 Base-Backbone interact. energy: 0.863 local terms energy: -142.208431 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -260.191083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.191083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.191083 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -79.733 Base-Backbone interact. energy: -1.411 local terms energy: -139.126347 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -0.788 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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -797.522727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.522727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.522727 (E_RNA) where: Base-Base interactions energy: -554.933 where: short stacking energy: -220.803 Base-Backbone interact. energy: 0.645 local terms energy: -243.234217 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -791.140708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.140708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.140708 (E_RNA) where: Base-Base interactions energy: -511.326 where: short stacking energy: -238.217 Base-Backbone interact. energy: -0.799 local terms energy: -279.016264 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -724.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.927462 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -211.621 Base-Backbone interact. energy: -0.912 local terms energy: -260.733037 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -71.848 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: 41 Temperature: 1.050000 Total energy: -738.609337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.609337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.609337 (E_RNA) where: Base-Base interactions energy: -496.394 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.104 local terms energy: -242.111757 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -637.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184787 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -201.721 Base-Backbone interact. energy: -0.728 local terms energy: -215.964872 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -530.534450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.534450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534450 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.900 local terms energy: -198.136057 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.621 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -396.416882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.416882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416882 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.320 local terms energy: -176.556778 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -508.285571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285571 (E_RNA) where: Base-Base interactions energy: -323.667 where: short stacking energy: -137.367 Base-Backbone interact. energy: -1.293 local terms energy: -183.325300 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -235.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.909247 (E_RNA) where: Base-Base interactions energy: -91.327 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.174 local terms energy: -144.407909 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -273.929760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.929760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.929760 (E_RNA) where: Base-Base interactions energy: -137.753 where: short stacking energy: -64.118 Base-Backbone interact. energy: -1.501 local terms energy: -134.675568 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: 5.389 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -819.516795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.516795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.516795 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -249.857 Base-Backbone interact. energy: -0.919 local terms energy: -275.674352 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -802.885872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.885872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.885872 (E_RNA) where: Base-Base interactions energy: -542.270 where: short stacking energy: -224.939 Base-Backbone interact. energy: -0.645 local terms energy: -259.970376 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -744.937953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.937953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.937953 (E_RNA) where: Base-Base interactions energy: -500.163 where: short stacking energy: -221.704 Base-Backbone interact. energy: -0.577 local terms energy: -244.197715 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -55.926 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -713.048764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.048764 (E_RNA) where: Base-Base interactions energy: -465.802 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.315 local terms energy: -246.931770 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -61.417 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -629.454739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.454739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.454739 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -200.433 Base-Backbone interact. energy: -0.464 local terms energy: -204.325427 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -530.981627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981627 (E_RNA) where: Base-Base interactions energy: -315.711 where: short stacking energy: -143.738 Base-Backbone interact. energy: -1.697 local terms energy: -213.573356 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -35.759 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -537.275965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275965 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.516 local terms energy: -192.383590 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -33.433 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -372.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.799653 (E_RNA) where: Base-Base interactions energy: -216.032 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.427 local terms energy: -156.341511 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -270.688982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.688982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.688982 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.764 local terms energy: -151.317003 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -232.317334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.317334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.317334 (E_RNA) where: Base-Base interactions energy: -85.147 where: short stacking energy: -81.221 Base-Backbone interact. energy: -1.698 local terms energy: -145.472034 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -5.593 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -821.008047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.008047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.008047 (E_RNA) where: Base-Base interactions energy: -544.683 where: short stacking energy: -252.990 Base-Backbone interact. energy: -2.208 local terms energy: -274.116667 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -767.411197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.411197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.411197 (E_RNA) where: Base-Base interactions energy: -500.108 where: short stacking energy: -228.895 Base-Backbone interact. energy: -0.956 local terms energy: -266.346923 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -70.636 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -777.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.489422 (E_RNA) where: Base-Base interactions energy: -534.940 where: short stacking energy: -217.470 Base-Backbone interact. energy: -1.269 local terms energy: -241.280725 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -62.571 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -724.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.931927 (E_RNA) where: Base-Base interactions energy: -484.135 where: short stacking energy: -213.497 Base-Backbone interact. energy: -2.467 local terms energy: -238.329739 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -615.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.917007 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.400 local terms energy: -221.303646 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.103 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -614.693273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.693273 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -192.979 Base-Backbone interact. energy: -1.218 local terms energy: -209.447711 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -47.553 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -545.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311258 (E_RNA) where: Base-Base interactions energy: -329.336 where: short stacking energy: -157.828 Base-Backbone interact. energy: -1.763 local terms energy: -214.212287 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -369.680858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.680858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.680858 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.072 local terms energy: -169.225509 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -11.415 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -227.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.311347 (E_RNA) where: Base-Base interactions energy: -80.152 where: short stacking energy: -58.609 Base-Backbone interact. energy: -2.159 local terms energy: -144.999959 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -211.789150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.789150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789150 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -60.250 Base-Backbone interact. energy: 0.459 local terms energy: -145.886029 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -816.806766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.806766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.806766 (E_RNA) where: Base-Base interactions energy: -547.003 where: short stacking energy: -243.720 Base-Backbone interact. energy: -1.055 local terms energy: -268.749220 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -789.085745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.085745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.085745 (E_RNA) where: Base-Base interactions energy: -528.348 where: short stacking energy: -229.026 Base-Backbone interact. energy: -0.514 local terms energy: -260.223977 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -69.974 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -752.623012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.623012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.623012 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -227.177 Base-Backbone interact. energy: 0.903 local terms energy: -234.459241 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -720.611145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.611145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.611145 (E_RNA) where: Base-Base interactions energy: -478.363 where: short stacking energy: -213.468 Base-Backbone interact. energy: -0.739 local terms energy: -241.509818 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -594.887982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887982 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -168.264 Base-Backbone interact. energy: -1.744 local terms energy: -228.850981 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -45.873 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -608.029372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029372 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.769 local terms energy: -211.318117 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -41.268 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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.345102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345102 (E_RNA) where: Base-Base interactions energy: -311.149 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.334 local terms energy: -188.862243 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -393.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.712691 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -110.762 Base-Backbone interact. energy: -2.362 local terms energy: -170.340531 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -21.351 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -223.546061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.546061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.546061 (E_RNA) where: Base-Base interactions energy: -79.572 where: short stacking energy: -63.460 Base-Backbone interact. energy: -1.494 local terms energy: -142.480217 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -218.590669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.590669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.590669 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -68.126 Base-Backbone interact. energy: 0.695 local terms energy: -144.472114 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -829.235801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.235801 (E_RNA) where: Base-Base interactions energy: -539.725 where: short stacking energy: -253.332 Base-Backbone interact. energy: -1.410 local terms energy: -288.100857 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -76.706 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -773.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.416891 (E_RNA) where: Base-Base interactions energy: -505.992 where: short stacking energy: -242.772 Base-Backbone interact. energy: -0.488 local terms energy: -266.936789 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -767.685332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.685332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.685332 (E_RNA) where: Base-Base interactions energy: -523.195 where: short stacking energy: -211.753 Base-Backbone interact. energy: -1.322 local terms energy: -243.168496 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -736.387992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.387992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.387992 (E_RNA) where: Base-Base interactions energy: -490.073 where: short stacking energy: -214.475 Base-Backbone interact. energy: -0.433 local terms energy: -245.881841 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -591.483852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483852 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.167 local terms energy: -219.428427 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -609.732190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.732190 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.975 local terms energy: -199.816344 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -510.679011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679011 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -148.142 Base-Backbone interact. energy: -1.349 local terms energy: -179.606885 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -24.316 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -378.157119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157119 (E_RNA) where: Base-Base interactions energy: -189.247 where: short stacking energy: -111.352 Base-Backbone interact. energy: 0.030 local terms energy: -188.940000 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -250.870269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.870269 (E_RNA) where: Base-Base interactions energy: -114.606 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.101 local terms energy: -136.163236 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -203.814301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.814301 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -54.079 Base-Backbone interact. energy: 4.154 local terms energy: -137.768853 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -818.627584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.627584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.627584 (E_RNA) where: Base-Base interactions energy: -541.524 where: short stacking energy: -250.935 Base-Backbone interact. energy: -1.623 local terms energy: -275.480352 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -79.442 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -767.411374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.411374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.411374 (E_RNA) where: Base-Base interactions energy: -503.765 where: short stacking energy: -220.503 Base-Backbone interact. energy: 0.312 local terms energy: -263.958248 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -63.761 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -761.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.116105 (E_RNA) where: Base-Base interactions energy: -516.035 where: short stacking energy: -211.642 Base-Backbone interact. energy: -0.007 local terms energy: -245.074308 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -720.178137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.178137 (E_RNA) where: Base-Base interactions energy: -480.801 where: short stacking energy: -225.132 Base-Backbone interact. energy: -0.976 local terms energy: -238.401559 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -663.125543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.125543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.125543 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -203.334 Base-Backbone interact. energy: -0.518 local terms energy: -233.091244 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -45.410 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -582.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040000 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -183.673 Base-Backbone interact. energy: -1.179 local terms energy: -200.511416 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.330 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -485.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.316150 (E_RNA) where: Base-Base interactions energy: -300.129 where: short stacking energy: -132.731 Base-Backbone interact. energy: -1.196 local terms energy: -183.990489 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -388.307440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307440 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -126.463 Base-Backbone interact. energy: -1.781 local terms energy: -165.918262 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -27.399 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: 46 Temperature: 1.300000 Total energy: -245.675911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.675911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.675911 (E_RNA) where: Base-Base interactions energy: -100.594 where: short stacking energy: -68.105 Base-Backbone interact. energy: -1.027 local terms energy: -144.054865 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -208.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.204855 (E_RNA) where: Base-Base interactions energy: -59.084 where: short stacking energy: -55.541 Base-Backbone interact. energy: -1.160 local terms energy: -147.961254 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -819.561401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.561401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.561401 (E_RNA) where: Base-Base interactions energy: -561.125 where: short stacking energy: -249.634 Base-Backbone interact. energy: -2.308 local terms energy: -256.127549 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -33.679 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -797.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.791037 (E_RNA) where: Base-Base interactions energy: -561.063 where: short stacking energy: -238.081 Base-Backbone interact. energy: -1.378 local terms energy: -235.349839 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -62.299 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -793.897419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.897419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.897419 (E_RNA) where: Base-Base interactions energy: -530.472 where: short stacking energy: -233.371 Base-Backbone interact. energy: -0.615 local terms energy: -262.810466 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -74.013 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -746.069597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.069597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.069597 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -218.613 Base-Backbone interact. energy: -0.351 local terms energy: -247.960324 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -69.129 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -674.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.867692 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -185.043 Base-Backbone interact. energy: -1.715 local terms energy: -213.415743 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -46.831 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -637.268494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.268494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.268494 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -186.646 Base-Backbone interact. energy: -0.371 local terms energy: -217.781259 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -512.936430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936430 (E_RNA) where: Base-Base interactions energy: -318.199 where: short stacking energy: -156.906 Base-Backbone interact. energy: 1.980 local terms energy: -196.717403 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -365.510695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.510695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510695 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.449 local terms energy: -164.192875 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -18.344 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -255.507836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.507836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.507836 (E_RNA) where: Base-Base interactions energy: -86.933 where: short stacking energy: -74.124 Base-Backbone interact. energy: -1.380 local terms energy: -167.195427 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -252.182077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.182077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.182077 (E_RNA) where: Base-Base interactions energy: -98.301 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.603 local terms energy: -153.277939 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: 6.637 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -787.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.482877 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -232.166 Base-Backbone interact. energy: 3.435 local terms energy: -252.376385 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -62.100 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -793.388144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.388144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.388144 (E_RNA) where: Base-Base interactions energy: -536.724 where: short stacking energy: -231.904 Base-Backbone interact. energy: -2.082 local terms energy: -254.582221 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -71.058 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -774.112365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.112365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.112365 (E_RNA) where: Base-Base interactions energy: -540.502 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.945 local terms energy: -232.665209 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -68.591 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -734.493507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.493507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.493507 (E_RNA) where: Base-Base interactions energy: -481.530 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.731 local terms energy: -252.232042 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -63.642 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -692.840368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.840368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.840368 (E_RNA) where: Base-Base interactions energy: -475.043 where: short stacking energy: -200.997 Base-Backbone interact. energy: -1.211 local terms energy: -216.586389 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -618.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.577012 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -162.838 Base-Backbone interact. energy: -1.500 local terms energy: -233.450252 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -536.179430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179430 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -166.467 Base-Backbone interact. energy: 0.918 local terms energy: -195.327634 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -377.598216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.598216 (E_RNA) where: Base-Base interactions energy: -213.188 where: short stacking energy: -113.584 Base-Backbone interact. energy: -1.397 local terms energy: -163.013842 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -223.012853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.012853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.012853 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -64.670 Base-Backbone interact. energy: -1.873 local terms energy: -149.787510 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -253.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518387 (E_RNA) where: Base-Base interactions energy: -106.446 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.023 local terms energy: -147.049358 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -828.539721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.539721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.539721 (E_RNA) where: Base-Base interactions energy: -554.903 where: short stacking energy: -239.820 Base-Backbone interact. energy: -1.420 local terms energy: -272.217602 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -802.697595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.697595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.697595 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -232.407 Base-Backbone interact. energy: -1.884 local terms energy: -251.775553 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -70.910 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -768.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.363173 (E_RNA) where: Base-Base interactions energy: -492.001 where: short stacking energy: -234.764 Base-Backbone interact. energy: -1.378 local terms energy: -274.984536 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -41.269 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -720.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.936612 (E_RNA) where: Base-Base interactions energy: -480.500 where: short stacking energy: -215.515 Base-Backbone interact. energy: -0.094 local terms energy: -240.342594 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -64.227 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: 49 Temperature: 1.100000 Total energy: -659.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.610501 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.041 local terms energy: -215.329447 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.247 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -665.783461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.783461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.783461 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -205.149 Base-Backbone interact. energy: 1.707 local terms energy: -240.338743 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -502.481185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481185 (E_RNA) where: Base-Base interactions energy: -312.566 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.868 local terms energy: -189.047172 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -32.350 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -412.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.048630 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -110.607 Base-Backbone interact. energy: -1.607 local terms energy: -182.039624 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -18.792 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -218.086217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.086217 (E_RNA) where: Base-Base interactions energy: -83.476 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.776 local terms energy: -133.834023 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: 12.105 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -221.027706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.027706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027706 (E_RNA) where: Base-Base interactions energy: -75.098 where: short stacking energy: -59.047 Base-Backbone interact. energy: 1.301 local terms energy: -147.231063 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -822.740664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.740664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.740664 (E_RNA) where: Base-Base interactions energy: -554.648 where: short stacking energy: -240.029 Base-Backbone interact. energy: -1.141 local terms energy: -266.952631 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -799.834851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.834851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.834851 (E_RNA) where: Base-Base interactions energy: -534.380 where: short stacking energy: -220.922 Base-Backbone interact. energy: -1.256 local terms energy: -264.198638 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -70.123 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -756.885981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.885981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.885981 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -213.536 Base-Backbone interact. energy: -0.841 local terms energy: -246.883858 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -728.850223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.850223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.850223 (E_RNA) where: Base-Base interactions energy: -488.371 where: short stacking energy: -210.759 Base-Backbone interact. energy: -0.573 local terms energy: -239.905655 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -677.900992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.900992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.900992 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -204.277 Base-Backbone interact. energy: -0.928 local terms energy: -232.100555 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -676.944049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.944049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.944049 (E_RNA) where: Base-Base interactions energy: -457.024 where: short stacking energy: -205.925 Base-Backbone interact. energy: 2.463 local terms energy: -222.383658 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -530.083241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.083241 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.538 local terms energy: -194.310993 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -37.037 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -412.681587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.681587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.681587 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.358 local terms energy: -176.277809 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -226.502035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.502035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.502035 (E_RNA) where: Base-Base interactions energy: -82.878 where: short stacking energy: -70.162 Base-Backbone interact. energy: -0.476 local terms energy: -143.148123 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -212.584258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.584258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.584258 (E_RNA) where: Base-Base interactions energy: -69.484 where: short stacking energy: -59.235 Base-Backbone interact. energy: 1.133 local terms energy: -144.232880 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 3.101 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -823.004178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.004178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.004178 (E_RNA) where: Base-Base interactions energy: -563.571 where: short stacking energy: -233.315 Base-Backbone interact. energy: 0.426 local terms energy: -259.858975 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -69.031 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -819.537868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.537868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.537868 (E_RNA) where: Base-Base interactions energy: -544.370 where: short stacking energy: -235.139 Base-Backbone interact. energy: -2.792 local terms energy: -272.376172 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -34.695 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -769.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.345917 (E_RNA) where: Base-Base interactions energy: -502.532 where: short stacking energy: -220.106 Base-Backbone interact. energy: -2.660 local terms energy: -264.154707 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -718.098478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.098478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.098478 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.642 local terms energy: -253.585315 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -674.971442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.971442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.971442 (E_RNA) where: Base-Base interactions energy: -450.255 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.811 local terms energy: -223.905387 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -59.326 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -699.306417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.306417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.306417 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -214.658 Base-Backbone interact. energy: -0.346 local terms energy: -247.481134 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -522.585936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585936 (E_RNA) where: Base-Base interactions energy: -322.238 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.593 local terms energy: -199.754059 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -37.259 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -398.608589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.608589 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -106.302 Base-Backbone interact. energy: -1.990 local terms energy: -163.731715 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -13.450 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -243.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213357 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -61.174 Base-Backbone interact. energy: -0.057 local terms energy: -144.956304 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -2.206 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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -220.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.876895 (E_RNA) where: Base-Base interactions energy: -80.664 where: short stacking energy: -69.037 Base-Backbone interact. energy: 0.101 local terms energy: -140.314164 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: 1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -820.987608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.987608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.987608 (E_RNA) where: Base-Base interactions energy: -575.919 where: short stacking energy: -236.028 Base-Backbone interact. energy: -1.504 local terms energy: -243.565037 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -67.713 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -800.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.327126 (E_RNA) where: Base-Base interactions energy: -537.367 where: short stacking energy: -224.428 Base-Backbone interact. energy: 2.469 local terms energy: -265.429116 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -757.523562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.523562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.523562 (E_RNA) where: Base-Base interactions energy: -508.544 where: short stacking energy: -214.544 Base-Backbone interact. energy: -1.115 local terms energy: -247.864855 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -61.638 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -715.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.879616 (E_RNA) where: Base-Base interactions energy: -486.133 where: short stacking energy: -214.553 Base-Backbone interact. energy: -0.629 local terms energy: -229.117888 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -686.003003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.003003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.003003 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.444 local terms energy: -242.751984 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -58.233 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -635.409031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.409031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.409031 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -183.114 Base-Backbone interact. energy: 1.286 local terms energy: -216.125379 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -47.678 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -521.395262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.395262 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.932 local terms energy: -205.925045 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -416.427634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.427634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.427634 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -103.916 Base-Backbone interact. energy: -1.579 local terms energy: -180.114920 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -18.583 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -246.307328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.307328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.307328 (E_RNA) where: Base-Base interactions energy: -90.449 where: short stacking energy: -69.025 Base-Backbone interact. energy: -1.484 local terms energy: -154.374602 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -254.174832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.174832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.174832 (E_RNA) where: Base-Base interactions energy: -94.172 where: short stacking energy: -50.624 Base-Backbone interact. energy: -1.571 local terms energy: -158.431004 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: 1.293 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -809.096083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.096083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.096083 (E_RNA) where: Base-Base interactions energy: -565.474 where: short stacking energy: -239.381 Base-Backbone interact. energy: -2.019 local terms energy: -241.602896 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -69.221 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -811.043747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.043747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.043747 (E_RNA) where: Base-Base interactions energy: -537.839 where: short stacking energy: -226.699 Base-Backbone interact. energy: -3.140 local terms energy: -270.064104 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -74.202 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -774.084804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.084804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.084804 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -212.961 Base-Backbone interact. energy: -0.438 local terms energy: -243.084184 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -66.022 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: 53 Temperature: 1.050000 Total energy: -740.011848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.011848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.011848 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -192.737 Base-Backbone interact. energy: -3.101 local terms energy: -221.820294 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -709.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.450358 (E_RNA) where: Base-Base interactions energy: -473.386 where: short stacking energy: -215.191 Base-Backbone interact. energy: -1.165 local terms energy: -234.898582 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -59.036 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -636.157302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.157302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157302 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -190.187 Base-Backbone interact. energy: -1.642 local terms energy: -223.763294 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -52.688 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -526.562537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.562537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562537 (E_RNA) where: Base-Base interactions energy: -328.753 where: short stacking energy: -143.475 Base-Backbone interact. energy: -1.410 local terms energy: -196.399413 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -381.396001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396001 (E_RNA) where: Base-Base interactions energy: -226.619 where: short stacking energy: -116.485 Base-Backbone interact. energy: -1.008 local terms energy: -153.769399 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -29.553 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -221.283584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.283584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.283584 (E_RNA) where: Base-Base interactions energy: -93.030 where: short stacking energy: -61.355 Base-Backbone interact. energy: -1.151 local terms energy: -127.103043 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: 14.109 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -246.833430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833430 (E_RNA) where: Base-Base interactions energy: -106.805 where: short stacking energy: -63.015 Base-Backbone interact. energy: -1.542 local terms energy: -138.486418 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: 2.040 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -825.954885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.954885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.954885 (E_RNA) where: Base-Base interactions energy: -557.909 where: short stacking energy: -225.986 Base-Backbone interact. energy: 3.382 local terms energy: -271.428168 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -65.813 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -825.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.846602 (E_RNA) where: Base-Base interactions energy: -574.466 where: short stacking energy: -231.633 Base-Backbone interact. energy: -2.332 local terms energy: -249.048865 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -34.373 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -757.475513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.475513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.475513 (E_RNA) where: Base-Base interactions energy: -508.132 where: short stacking energy: -238.511 Base-Backbone interact. energy: -1.924 local terms energy: -247.419255 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -72.185 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -763.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.913902 (E_RNA) where: Base-Base interactions energy: -515.114 where: short stacking energy: -228.035 Base-Backbone interact. energy: -0.919 local terms energy: -247.880621 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -71.402 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -704.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.709937 (E_RNA) where: Base-Base interactions energy: -465.836 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.460 local terms energy: -238.414093 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -632.317198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.317198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.317198 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -177.088 Base-Backbone interact. energy: -1.312 local terms energy: -216.230582 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -495.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712310 (E_RNA) where: Base-Base interactions energy: -328.227 where: short stacking energy: -157.939 Base-Backbone interact. energy: -1.415 local terms energy: -166.069828 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -31.576 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -385.374151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.374151 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -90.542 Base-Backbone interact. energy: -2.558 local terms energy: -190.097358 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -11.772 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -239.002788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.002788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.002788 (E_RNA) where: Base-Base interactions energy: -84.240 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.411 local terms energy: -154.351976 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -208.309282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.309282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.309282 (E_RNA) where: Base-Base interactions energy: -82.067 where: short stacking energy: -61.995 Base-Backbone interact. energy: 0.492 local terms energy: -126.734176 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: 6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -813.962372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.962372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.962372 (E_RNA) where: Base-Base interactions energy: -572.100 where: short stacking energy: -239.273 Base-Backbone interact. energy: -1.792 local terms energy: -240.070914 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -31.053 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -826.648468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.648468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.648468 (E_RNA) where: Base-Base interactions energy: -568.804 where: short stacking energy: -239.930 Base-Backbone interact. energy: -1.181 local terms energy: -256.663951 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -72.828 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -767.489027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.489027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.489027 (E_RNA) where: Base-Base interactions energy: -523.874 where: short stacking energy: -243.440 Base-Backbone interact. energy: 0.228 local terms energy: -243.842868 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -771.322806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.322806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.322806 (E_RNA) where: Base-Base interactions energy: -525.870 where: short stacking energy: -224.001 Base-Backbone interact. energy: -0.936 local terms energy: -244.517215 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -69.017 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -712.851391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.851391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.851391 (E_RNA) where: Base-Base interactions energy: -470.166 where: short stacking energy: -212.303 Base-Backbone interact. energy: -1.777 local terms energy: -240.908552 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -641.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.297419 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -190.209 Base-Backbone interact. energy: -0.179 local terms energy: -228.326453 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -578.449509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449509 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -174.396 Base-Backbone interact. energy: 3.546 local terms energy: -208.153932 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -50.289 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -307.478349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.478349 (E_RNA) where: Base-Base interactions energy: -134.687 where: short stacking energy: -71.700 Base-Backbone interact. energy: 0.431 local terms energy: -173.222790 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -6.572 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -321.934098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.934098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.934098 (E_RNA) where: Base-Base interactions energy: -164.621 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.781 local terms energy: -156.531684 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -211.754906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.754906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.754906 (E_RNA) where: Base-Base interactions energy: -73.629 where: short stacking energy: -61.681 Base-Backbone interact. energy: -1.724 local terms energy: -136.402303 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: 0.783 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -843.800403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.800403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.800403 (E_RNA) where: Base-Base interactions energy: -567.648 where: short stacking energy: -237.669 Base-Backbone interact. energy: -0.760 local terms energy: -275.392147 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -793.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.997106 (E_RNA) where: Base-Base interactions energy: -559.191 where: short stacking energy: -226.504 Base-Backbone interact. energy: -2.899 local terms energy: -231.907674 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -65.482 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: 56 Temperature: 1.000000 Total energy: -788.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.472992 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -229.232 Base-Backbone interact. energy: 0.351 local terms energy: -259.569787 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -69.844 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -723.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.306160 (E_RNA) where: Base-Base interactions energy: -483.836 where: short stacking energy: -223.620 Base-Backbone interact. energy: -0.268 local terms energy: -239.202476 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -733.051764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.051764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051764 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -220.869 Base-Backbone interact. energy: -0.501 local terms energy: -249.904438 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -67.890 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -636.429092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.429092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.429092 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -178.362 Base-Backbone interact. energy: 0.887 local terms energy: -220.689188 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -50.112 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -572.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606709 (E_RNA) where: Base-Base interactions energy: -373.985 where: short stacking energy: -166.014 Base-Backbone interact. energy: 0.818 local terms energy: -199.439998 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -374.361689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.361689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361689 (E_RNA) where: Base-Base interactions energy: -214.741 where: short stacking energy: -103.085 Base-Backbone interact. energy: -1.293 local terms energy: -158.328030 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -13.287 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -312.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.217012 (E_RNA) where: Base-Base interactions energy: -168.080 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.774 local terms energy: -143.363148 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -9.199 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -207.493303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.493303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.493303 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.136 local terms energy: -126.890828 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: 8.500 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -853.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.031015 (E_RNA) where: Base-Base interactions energy: -582.949 where: short stacking energy: -241.901 Base-Backbone interact. energy: -2.573 local terms energy: -267.508920 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -77.065 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -812.647155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.647155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.647155 (E_RNA) where: Base-Base interactions energy: -569.997 where: short stacking energy: -229.798 Base-Backbone interact. energy: -2.624 local terms energy: -240.026112 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -64.787 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -775.246795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.246795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.246795 (E_RNA) where: Base-Base interactions energy: -533.422 where: short stacking energy: -238.706 Base-Backbone interact. energy: -0.298 local terms energy: -241.526860 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -64.436 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -745.518761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.518761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.518761 (E_RNA) where: Base-Base interactions energy: -500.664 where: short stacking energy: -202.316 Base-Backbone interact. energy: -2.602 local terms energy: -242.252033 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -691.601648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.601648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.601648 (E_RNA) where: Base-Base interactions energy: -456.967 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.540 local terms energy: -234.094831 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -68.252 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -641.274711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.274711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.274711 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -191.450 Base-Backbone interact. energy: -1.934 local terms energy: -215.618499 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -52.753 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -537.385767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.385767 (E_RNA) where: Base-Base interactions energy: -332.033 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.502 local terms energy: -204.850201 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -334.491250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.491250 (E_RNA) where: Base-Base interactions energy: -174.815 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.036 local terms energy: -159.639862 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -353.012162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.012162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.012162 (E_RNA) where: Base-Base interactions energy: -180.245 where: short stacking energy: -90.557 Base-Backbone interact. energy: -1.544 local terms energy: -171.222363 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -208.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.002648 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -65.388 Base-Backbone interact. energy: -0.616 local terms energy: -133.205246 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: 3.284 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -848.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.001086 (E_RNA) where: Base-Base interactions energy: -579.447 where: short stacking energy: -229.744 Base-Backbone interact. energy: -2.524 local terms energy: -266.029258 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -79.928 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -824.480023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.480023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.480023 (E_RNA) where: Base-Base interactions energy: -562.442 where: short stacking energy: -231.643 Base-Backbone interact. energy: -1.257 local terms energy: -260.780434 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -746.213348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.213348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.213348 (E_RNA) where: Base-Base interactions energy: -494.635 where: short stacking energy: -219.529 Base-Backbone interact. energy: -1.019 local terms energy: -250.559434 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -764.766035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.766035 (E_RNA) where: Base-Base interactions energy: -507.717 where: short stacking energy: -224.000 Base-Backbone interact. energy: -0.478 local terms energy: -256.570917 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -662.554024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.554024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.554024 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -187.971 Base-Backbone interact. energy: -1.065 local terms energy: -227.068396 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -46.805 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -668.514104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.514104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.514104 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -192.748 Base-Backbone interact. energy: -0.876 local terms energy: -243.283265 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -59.146 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -535.456937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.456937 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -161.361 Base-Backbone interact. energy: 1.988 local terms energy: -204.371293 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -47.013 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -320.134509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.134509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.134509 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.317 local terms energy: -147.450941 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -345.705736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.705736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.705736 (E_RNA) where: Base-Base interactions energy: -196.499 where: short stacking energy: -99.596 Base-Backbone interact. energy: 5.047 local terms energy: -154.253403 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -15.994 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -223.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092065 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -44.693 Base-Backbone interact. energy: 3.142 local terms energy: -168.758603 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -854.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.375793 (E_RNA) where: Base-Base interactions energy: -569.063 where: short stacking energy: -234.956 Base-Backbone interact. energy: -2.627 local terms energy: -282.686511 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -79.151 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -811.753103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.753103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.753103 (E_RNA) where: Base-Base interactions energy: -556.104 where: short stacking energy: -226.710 Base-Backbone interact. energy: -0.423 local terms energy: -255.225293 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -72.147 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -747.534986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.534986 (E_RNA) where: Base-Base interactions energy: -499.478 where: short stacking energy: -229.498 Base-Backbone interact. energy: -1.805 local terms energy: -246.251269 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -76.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -740.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.562509 (E_RNA) where: Base-Base interactions energy: -496.161 where: short stacking energy: -206.073 Base-Backbone interact. energy: -2.211 local terms energy: -242.190671 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -667.387763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.387763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.387763 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -188.301 Base-Backbone interact. energy: -0.313 local terms energy: -235.388806 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -52.794 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -685.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.040350 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -202.478 Base-Backbone interact. energy: -0.242 local terms energy: -241.936449 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -58.453 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -561.604781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604781 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -167.477 Base-Backbone interact. energy: 4.571 local terms energy: -201.837166 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -29.674 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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -374.081774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.081774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081774 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -106.481 Base-Backbone interact. energy: -1.089 local terms energy: -180.858785 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -312.856400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.856400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.856400 (E_RNA) where: Base-Base interactions energy: -170.248 where: short stacking energy: -84.706 Base-Backbone interact. energy: 0.050 local terms energy: -142.658107 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -4.313 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -206.508385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.508385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.508385 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.913 local terms energy: -141.146927 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: 8.158 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -848.857083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.857083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.857083 (E_RNA) where: Base-Base interactions energy: -567.814 where: short stacking energy: -255.845 Base-Backbone interact. energy: -1.643 local terms energy: -279.400277 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -77.112 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -820.238066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.238066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.238066 (E_RNA) where: Base-Base interactions energy: -574.336 where: short stacking energy: -230.279 Base-Backbone interact. energy: -2.478 local terms energy: -243.423796 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -759.466743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.466743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.466743 (E_RNA) where: Base-Base interactions energy: -493.980 where: short stacking energy: -226.999 Base-Backbone interact. energy: -0.779 local terms energy: -264.707894 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -39.833 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -782.711830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.711830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.711830 (E_RNA) where: Base-Base interactions energy: -546.352 where: short stacking energy: -230.556 Base-Backbone interact. energy: -1.103 local terms energy: -235.256078 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -71.530 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -702.580380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.580380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.580380 (E_RNA) where: Base-Base interactions energy: -460.957 where: short stacking energy: -212.739 Base-Backbone interact. energy: -0.632 local terms energy: -240.991464 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -68.607 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: 60 Temperature: 1.150000 Total energy: -662.432066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.432066 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -205.624 Base-Backbone interact. energy: 0.920 local terms energy: -218.663162 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -56.498 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -543.869176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.869176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869176 (E_RNA) where: Base-Base interactions energy: -338.427 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.639 local terms energy: -204.802850 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -398.384856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.384856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.384856 (E_RNA) where: Base-Base interactions energy: -240.133 where: short stacking energy: -91.933 Base-Backbone interact. energy: -1.286 local terms energy: -156.965110 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -4.983 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -318.385541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.385541 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.612 local terms energy: -145.319094 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -208.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.833498 (E_RNA) where: Base-Base interactions energy: -64.840 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.968 local terms energy: -143.025538 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -863.856728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.856728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.856728 (E_RNA) where: Base-Base interactions energy: -583.418 where: short stacking energy: -251.912 Base-Backbone interact. energy: -2.756 local terms energy: -277.682927 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -77.973 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -820.090768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.090768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.090768 (E_RNA) where: Base-Base interactions energy: -599.612 where: short stacking energy: -223.562 Base-Backbone interact. energy: -0.873 local terms energy: -219.605962 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -59.191 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -754.666131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.666131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.666131 (E_RNA) where: Base-Base interactions energy: -508.197 where: short stacking energy: -228.804 Base-Backbone interact. energy: -0.272 local terms energy: -246.196455 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -68.436 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -711.532058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.532058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.532058 (E_RNA) where: Base-Base interactions energy: -463.764 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.930 local terms energy: -246.837423 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -66.169 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -736.550267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.550267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.550267 (E_RNA) where: Base-Base interactions energy: -492.431 where: short stacking energy: -202.009 Base-Backbone interact. energy: -2.054 local terms energy: -242.065130 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -62.686 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -661.254712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.254712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.254712 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -193.663 Base-Backbone interact. energy: -0.702 local terms energy: -229.991161 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -564.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144362 (E_RNA) where: Base-Base interactions energy: -362.338 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.802 local terms energy: -201.003486 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.623 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -399.210453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.210453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.210453 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -103.119 Base-Backbone interact. energy: -1.341 local terms energy: -167.133902 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -12.410 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -314.396346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.396346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.396346 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.358 local terms energy: -157.375056 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -210.682324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682324 (E_RNA) where: Base-Base interactions energy: -75.081 where: short stacking energy: -45.462 Base-Backbone interact. energy: 1.193 local terms energy: -136.793803 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: 16.217 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -829.212706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.212706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.212706 (E_RNA) where: Base-Base interactions energy: -564.301 where: short stacking energy: -249.132 Base-Backbone interact. energy: 0.596 local terms energy: -265.508241 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -76.801 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -800.890928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.890928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.890928 (E_RNA) where: Base-Base interactions energy: -566.625 where: short stacking energy: -224.540 Base-Backbone interact. energy: 0.160 local terms energy: -234.426539 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -58.821 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: 62 Temperature: 1.000000 Total energy: -748.578253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.578253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.578253 (E_RNA) where: Base-Base interactions energy: -514.389 where: short stacking energy: -244.903 Base-Backbone interact. energy: -1.284 local terms energy: -232.904316 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -75.277 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -733.910948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.910948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.910948 (E_RNA) where: Base-Base interactions energy: -480.010 where: short stacking energy: -203.401 Base-Backbone interact. energy: 0.246 local terms energy: -254.146570 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -34.271 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -714.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.479083 (E_RNA) where: Base-Base interactions energy: -488.285 where: short stacking energy: -214.568 Base-Backbone interact. energy: -0.515 local terms energy: -225.678409 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -57.518 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -624.846201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.846201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.846201 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -180.201 Base-Backbone interact. energy: 0.404 local terms energy: -217.570730 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -49.972 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: 62 Temperature: 1.200000 Total energy: -559.251329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251329 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.755 local terms energy: -190.181662 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -419.529070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.529070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.529070 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -114.011 Base-Backbone interact. energy: 1.423 local terms energy: -182.693819 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -227.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279483 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -62.518 Base-Backbone interact. energy: 2.079 local terms energy: -163.381789 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -0.538 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -306.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.883172 (E_RNA) where: Base-Base interactions energy: -161.643 where: short stacking energy: -80.035 Base-Backbone interact. energy: 2.172 local terms energy: -147.412397 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -837.790220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.790220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.790220 (E_RNA) where: Base-Base interactions energy: -559.102 where: short stacking energy: -250.715 Base-Backbone interact. energy: -0.379 local terms energy: -278.309180 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -78.396 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -818.843562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.843562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.843562 (E_RNA) where: Base-Base interactions energy: -567.394 where: short stacking energy: -217.383 Base-Backbone interact. energy: -1.256 local terms energy: -250.193337 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -56.597 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -776.624902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.624902 (E_RNA) where: Base-Base interactions energy: -520.927 where: short stacking energy: -233.051 Base-Backbone interact. energy: -0.379 local terms energy: -255.319583 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -73.853 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -766.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.206949 (E_RNA) where: Base-Base interactions energy: -528.374 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.207 local terms energy: -237.625466 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -697.813189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.813189 (E_RNA) where: Base-Base interactions energy: -459.398 where: short stacking energy: -209.868 Base-Backbone interact. energy: -0.917 local terms energy: -237.497773 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -62.285 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -617.910874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.910874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.910874 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -192.128 Base-Backbone interact. energy: -2.226 local terms energy: -223.151549 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -532.043079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.043079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043079 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -155.785 Base-Backbone interact. energy: -1.135 local terms energy: -189.478051 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -31.331 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -399.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.311332 (E_RNA) where: Base-Base interactions energy: -234.990 where: short stacking energy: -124.405 Base-Backbone interact. energy: -2.068 local terms energy: -162.253231 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -14.424 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -240.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.274258 (E_RNA) where: Base-Base interactions energy: -82.854 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.990 local terms energy: -156.430103 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 2.350 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: 63 Temperature: 1.350000 Total energy: -281.926574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.926574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.926574 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -66.951 Base-Backbone interact. energy: -1.190 local terms energy: -143.051085 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -1.823 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -830.998396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.998396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.998396 (E_RNA) where: Base-Base interactions energy: -565.946 where: short stacking energy: -242.711 Base-Backbone interact. energy: -1.911 local terms energy: -263.141650 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -71.824 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -820.649123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.649123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.649123 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -226.697 Base-Backbone interact. energy: 2.183 local terms energy: -253.680768 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -61.630 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -775.263875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.263875 (E_RNA) where: Base-Base interactions energy: -529.386 where: short stacking energy: -234.998 Base-Backbone interact. energy: -1.312 local terms energy: -244.565670 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -734.833347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.833347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.833347 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -225.016 Base-Backbone interact. energy: 4.356 local terms energy: -255.217595 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -684.299384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.299384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.299384 (E_RNA) where: Base-Base interactions energy: -461.238 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.256 local terms energy: -222.805485 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -68.118 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -674.997997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.997997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.997997 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.671 local terms energy: -237.978567 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -582.675707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675707 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.486 local terms energy: -211.696214 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -43.623 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -408.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.303474 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -120.147 Base-Backbone interact. energy: 0.391 local terms energy: -177.779939 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -276.792909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792909 (E_RNA) where: Base-Base interactions energy: -137.509 where: short stacking energy: -58.473 Base-Backbone interact. energy: -2.215 local terms energy: -137.069309 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: 8.234 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -227.417646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.417646 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -76.857 Base-Backbone interact. energy: -1.502 local terms energy: -130.861550 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -851.406506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.406506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.406506 (E_RNA) where: Base-Base interactions energy: -578.737 where: short stacking energy: -248.974 Base-Backbone interact. energy: -2.848 local terms energy: -269.821466 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -74.576 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -801.352076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.352076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.352076 (E_RNA) where: Base-Base interactions energy: -565.428 where: short stacking energy: -221.109 Base-Backbone interact. energy: -0.926 local terms energy: -234.997899 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -34.634 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -776.974773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.974773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.974773 (E_RNA) where: Base-Base interactions energy: -520.028 where: short stacking energy: -237.334 Base-Backbone interact. energy: -0.151 local terms energy: -256.796626 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -728.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.807942 (E_RNA) where: Base-Base interactions energy: -475.058 where: short stacking energy: -213.452 Base-Backbone interact. energy: 1.770 local terms energy: -255.519810 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -65.219 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -673.016113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.016113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.016113 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -182.338 Base-Backbone interact. energy: -0.873 local terms energy: -239.277359 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -682.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.330314 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.583 local terms energy: -244.346896 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -66.049 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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -603.351659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351659 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -169.552 Base-Backbone interact. energy: -1.734 local terms energy: -215.539709 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -377.329132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.329132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329132 (E_RNA) where: Base-Base interactions energy: -208.976 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.574 local terms energy: -167.779219 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -14.343 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -294.378404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.378404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.378404 (E_RNA) where: Base-Base interactions energy: -130.344 where: short stacking energy: -90.231 Base-Backbone interact. energy: -2.182 local terms energy: -161.852217 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -224.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567093 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -70.149 Base-Backbone interact. energy: -1.214 local terms energy: -136.118890 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -841.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.725385 (E_RNA) where: Base-Base interactions energy: -570.569 where: short stacking energy: -241.596 Base-Backbone interact. energy: -3.853 local terms energy: -267.303081 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -75.380 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -805.248254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.248254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.248254 (E_RNA) where: Base-Base interactions energy: -548.863 where: short stacking energy: -210.976 Base-Backbone interact. energy: 1.060 local terms energy: -257.444973 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -62.541 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: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -775.576289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.576289 (E_RNA) where: Base-Base interactions energy: -507.638 where: short stacking energy: -235.011 Base-Backbone interact. energy: -1.721 local terms energy: -266.217817 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -730.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.389368 (E_RNA) where: Base-Base interactions energy: -488.527 where: short stacking energy: -221.296 Base-Backbone interact. energy: -0.746 local terms energy: -241.116579 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -63.897 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -698.003033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.003033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.003033 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -208.618 Base-Backbone interact. energy: -0.265 local terms energy: -240.611041 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -66.362 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -660.336215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.336215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.336215 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -196.836 Base-Backbone interact. energy: -0.482 local terms energy: -220.923458 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -58.028 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -595.611799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611799 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -172.314 Base-Backbone interact. energy: 1.902 local terms energy: -214.944026 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -349.287668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.287668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287668 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -109.811 Base-Backbone interact. energy: 0.347 local terms energy: -158.888306 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -14.774 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -233.456750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456750 (E_RNA) where: Base-Base interactions energy: -84.136 where: short stacking energy: -77.767 Base-Backbone interact. energy: 2.575 local terms energy: -151.895606 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -7.409 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -264.544159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544159 (E_RNA) where: Base-Base interactions energy: -120.813 where: short stacking energy: -75.532 Base-Backbone interact. energy: 0.144 local terms energy: -143.875151 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: 6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -825.854146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.854146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.854146 (E_RNA) where: Base-Base interactions energy: -546.220 where: short stacking energy: -238.654 Base-Backbone interact. energy: -1.202 local terms energy: -278.432319 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -75.060 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -807.125745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.125745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.125745 (E_RNA) where: Base-Base interactions energy: -554.807 where: short stacking energy: -226.058 Base-Backbone interact. energy: -1.353 local terms energy: -250.965047 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -59.716 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -780.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.135020 (E_RNA) where: Base-Base interactions energy: -526.077 where: short stacking energy: -237.958 Base-Backbone interact. energy: -0.669 local terms energy: -253.388386 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -740.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.199574 (E_RNA) where: Base-Base interactions energy: -500.459 where: short stacking energy: -229.822 Base-Backbone interact. energy: -0.422 local terms energy: -239.318110 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -70.142 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -714.671551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.671551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.671551 (E_RNA) where: Base-Base interactions energy: -470.345 where: short stacking energy: -204.073 Base-Backbone interact. energy: -0.714 local terms energy: -243.612158 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -648.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.078282 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -192.609 Base-Backbone interact. energy: -1.327 local terms energy: -227.942005 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -55.203 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -572.301158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301158 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -175.613 Base-Backbone interact. energy: 1.183 local terms energy: -207.922366 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -54.061 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -349.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120158 (E_RNA) where: Base-Base interactions energy: -170.817 where: short stacking energy: -99.072 Base-Backbone interact. energy: -1.121 local terms energy: -177.182893 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -9.078 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -222.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.844222 (E_RNA) where: Base-Base interactions energy: -83.518 where: short stacking energy: -66.038 Base-Backbone interact. energy: 1.339 local terms energy: -140.664598 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: 13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -274.250123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.250123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.250123 (E_RNA) where: Base-Base interactions energy: -127.872 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.542 local terms energy: -145.836502 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -842.686705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.686705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.686705 (E_RNA) where: Base-Base interactions energy: -589.444 where: short stacking energy: -232.458 Base-Backbone interact. energy: 0.582 local terms energy: -253.824157 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -814.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.427501 (E_RNA) where: Base-Base interactions energy: -545.665 where: short stacking energy: -226.491 Base-Backbone interact. energy: -2.029 local terms energy: -266.733131 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -72.371 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: 68 Temperature: 1.000000 Total energy: -760.469435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.469435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.469435 (E_RNA) where: Base-Base interactions energy: -501.570 where: short stacking energy: -231.647 Base-Backbone interact. energy: 0.617 local terms energy: -259.516204 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -69.786 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -775.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.096311 (E_RNA) where: Base-Base interactions energy: -526.189 where: short stacking energy: -217.982 Base-Backbone interact. energy: -1.698 local terms energy: -247.210216 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -65.539 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -672.842565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.842565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.842565 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -192.773 Base-Backbone interact. energy: -1.044 local terms energy: -224.667833 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -49.041 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -689.133355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.133355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.133355 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -196.131 Base-Backbone interact. energy: -1.207 local terms energy: -240.759109 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -67.370 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -587.569268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569268 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.239 local terms energy: -216.818119 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.096 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: 68 Temperature: 1.250000 Total energy: -317.771738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.771738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.771738 (E_RNA) where: Base-Base interactions energy: -159.516 where: short stacking energy: -100.333 Base-Backbone interact. energy: -1.400 local terms energy: -156.855576 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -6.522 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -309.577405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577405 (E_RNA) where: Base-Base interactions energy: -154.295 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.997 local terms energy: -154.285077 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -214.224997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.224997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.224997 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -56.939 Base-Backbone interact. energy: 0.642 local terms energy: -147.974523 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -851.478603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.478603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.478603 (E_RNA) where: Base-Base interactions energy: -594.037 where: short stacking energy: -239.825 Base-Backbone interact. energy: -1.719 local terms energy: -255.722452 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -822.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.503632 (E_RNA) where: Base-Base interactions energy: -554.994 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.141 local terms energy: -267.368942 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -772.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.835484 (E_RNA) where: Base-Base interactions energy: -521.369 where: short stacking energy: -240.335 Base-Backbone interact. energy: -0.221 local terms energy: -251.245389 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -66.818 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -772.855622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.855622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.855622 (E_RNA) where: Base-Base interactions energy: -538.299 where: short stacking energy: -228.687 Base-Backbone interact. energy: -0.270 local terms energy: -234.286850 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -739.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.774698 (E_RNA) where: Base-Base interactions energy: -509.525 where: short stacking energy: -231.130 Base-Backbone interact. energy: 0.161 local terms energy: -230.411170 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -653.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.939922 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -190.543 Base-Backbone interact. energy: -0.166 local terms energy: -212.075884 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -50.167 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.442919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442919 (E_RNA) where: Base-Base interactions energy: -349.247 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.999 local terms energy: -202.196426 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -37.714 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: 69 Temperature: 1.250000 Total energy: -323.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916199 (E_RNA) where: Base-Base interactions energy: -171.546 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.652 local terms energy: -153.022371 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -306.526316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.526316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.526316 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.365 local terms energy: -163.412979 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -12.341 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -213.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.526387 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -61.594 Base-Backbone interact. energy: -1.188 local terms energy: -146.306782 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -833.317309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.317309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.317309 (E_RNA) where: Base-Base interactions energy: -565.836 where: short stacking energy: -232.040 Base-Backbone interact. energy: -1.858 local terms energy: -265.623811 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -802.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.512990 (E_RNA) where: Base-Base interactions energy: -551.148 where: short stacking energy: -239.132 Base-Backbone interact. energy: -0.927 local terms energy: -250.437758 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -76.222 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -781.441020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.441020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.441020 (E_RNA) where: Base-Base interactions energy: -522.214 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.697 local terms energy: -258.529441 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -755.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.004552 (E_RNA) where: Base-Base interactions energy: -499.332 where: short stacking energy: -228.265 Base-Backbone interact. energy: -0.312 local terms energy: -255.359663 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -75.534 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -714.310283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.310283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.310283 (E_RNA) where: Base-Base interactions energy: -475.153 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.014 local terms energy: -239.143695 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -65.350 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -656.336988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.336988 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -198.378 Base-Backbone interact. energy: -1.398 local terms energy: -220.749145 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -28.601 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -565.136858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136858 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -175.543 Base-Backbone interact. energy: 0.286 local terms energy: -213.958104 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -52.016 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -344.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.037004 (E_RNA) where: Base-Base interactions energy: -184.527 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.706 local terms energy: -158.803720 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -28.886 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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -338.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314131 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.995 local terms energy: -146.004168 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -30.168 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -218.954962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.954962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.954962 (E_RNA) where: Base-Base interactions energy: -80.247 where: short stacking energy: -61.735 Base-Backbone interact. energy: 0.198 local terms energy: -138.906215 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: 5.429 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -842.695742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.695742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.695742 (E_RNA) where: Base-Base interactions energy: -591.812 where: short stacking energy: -243.704 Base-Backbone interact. energy: -0.916 local terms energy: -249.967987 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -65.732 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -796.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.524077 (E_RNA) where: Base-Base interactions energy: -529.954 where: short stacking energy: -232.606 Base-Backbone interact. energy: -1.108 local terms energy: -265.462728 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -74.030 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -796.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.948918 (E_RNA) where: Base-Base interactions energy: -540.301 where: short stacking energy: -230.278 Base-Backbone interact. energy: -2.153 local terms energy: -254.494931 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -69.433 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -752.615698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.615698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.615698 (E_RNA) where: Base-Base interactions energy: -494.645 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.894 local terms energy: -257.076274 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -719.364282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.364282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.364282 (E_RNA) where: Base-Base interactions energy: -500.515 where: short stacking energy: -221.464 Base-Backbone interact. energy: -0.721 local terms energy: -218.128650 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -59.644 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -636.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.679818 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -174.481 Base-Backbone interact. energy: -1.690 local terms energy: -220.926317 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -40.809 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: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -549.045954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045954 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -162.092 Base-Backbone interact. energy: 2.102 local terms energy: -183.601414 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -346.100235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100235 (E_RNA) where: Base-Base interactions energy: -171.314 where: short stacking energy: -92.801 Base-Backbone interact. energy: 0.699 local terms energy: -175.485670 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -13.096 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -341.725951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725951 (E_RNA) where: Base-Base interactions energy: -182.072 where: short stacking energy: -103.906 Base-Backbone interact. energy: 2.432 local terms energy: -162.085957 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -15.802 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -210.438452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438452 (E_RNA) where: Base-Base interactions energy: -77.563 where: short stacking energy: -62.702 Base-Backbone interact. energy: -1.008 local terms energy: -131.867569 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: 7.737 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -846.045993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.045993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.045993 (E_RNA) where: Base-Base interactions energy: -597.453 where: short stacking energy: -229.296 Base-Backbone interact. energy: -0.199 local terms energy: -248.394282 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -800.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.639646 (E_RNA) where: Base-Base interactions energy: -544.859 where: short stacking energy: -235.752 Base-Backbone interact. energy: -3.347 local terms energy: -252.433720 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -811.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.235661 (E_RNA) where: Base-Base interactions energy: -565.528 where: short stacking energy: -254.620 Base-Backbone interact. energy: -0.802 local terms energy: -244.905876 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -745.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.394259 (E_RNA) where: Base-Base interactions energy: -495.585 where: short stacking energy: -229.533 Base-Backbone interact. energy: -0.090 local terms energy: -249.720103 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -38.948 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -738.071411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.071411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.071411 (E_RNA) where: Base-Base interactions energy: -504.026 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.491 local terms energy: -233.554358 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -644.999580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.999580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.999580 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.449 local terms energy: -212.171906 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -50.564 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -541.726648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.726648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726648 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.513 local terms energy: -189.843469 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -36.352 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -380.318722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.318722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.318722 (E_RNA) where: Base-Base interactions energy: -209.207 where: short stacking energy: -112.818 Base-Backbone interact. energy: 2.130 local terms energy: -173.241625 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -17.360 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -330.980584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.980584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.980584 (E_RNA) where: Base-Base interactions energy: -171.016 where: short stacking energy: -103.187 Base-Backbone interact. energy: -1.429 local terms energy: -158.535675 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -13.213 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -206.138005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138005 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.767 local terms energy: -133.893575 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: 10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -835.378392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.378392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.378392 (E_RNA) where: Base-Base interactions energy: -569.163 where: short stacking energy: -224.561 Base-Backbone interact. energy: -1.486 local terms energy: -264.729605 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -62.763 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -801.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.025846 (E_RNA) where: Base-Base interactions energy: -531.410 where: short stacking energy: -237.876 Base-Backbone interact. energy: -1.465 local terms energy: -268.150641 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -76.944 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: 73 Temperature: 1.000000 Total energy: -800.788882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.788882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.788882 (E_RNA) where: Base-Base interactions energy: -539.034 where: short stacking energy: -238.820 Base-Backbone interact. energy: -2.472 local terms energy: -259.283126 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -81.483 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -737.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.704971 (E_RNA) where: Base-Base interactions energy: -485.480 where: short stacking energy: -225.599 Base-Backbone interact. energy: -0.962 local terms energy: -251.263160 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -66.519 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -704.055452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.055452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.055452 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -208.433 Base-Backbone interact. energy: -0.704 local terms energy: -221.240588 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -62.684 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -658.028075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.028075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.028075 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.717 local terms energy: -226.190421 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -53.565 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -584.853197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853197 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.357 local terms energy: -210.067310 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -365.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741320 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.967 local terms energy: -162.354066 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -12.786 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -418.983622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.983622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.983622 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -117.962 Base-Backbone interact. energy: 2.140 local terms energy: -147.695841 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -10.372 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -238.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.341004 (E_RNA) where: Base-Base interactions energy: -97.786 where: short stacking energy: -84.337 Base-Backbone interact. energy: -1.179 local terms energy: -139.375943 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -5.833 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -830.935153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.935153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.935153 (E_RNA) where: Base-Base interactions energy: -586.239 where: short stacking energy: -236.733 Base-Backbone interact. energy: 0.051 local terms energy: -244.747756 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -34.280 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -808.564114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.564114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.564114 (E_RNA) where: Base-Base interactions energy: -556.236 where: short stacking energy: -235.593 Base-Backbone interact. energy: -0.791 local terms energy: -251.537363 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -62.658 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -765.883019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.883019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.883019 (E_RNA) where: Base-Base interactions energy: -520.445 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.262 local terms energy: -245.175598 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -778.513704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.513704 (E_RNA) where: Base-Base interactions energy: -519.105 where: short stacking energy: -238.851 Base-Backbone interact. energy: -0.151 local terms energy: -259.257580 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -29.565 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -721.696239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.696239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.696239 (E_RNA) where: Base-Base interactions energy: -491.616 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.519 local terms energy: -229.561941 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -58.994 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -651.048712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.048712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.048712 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -179.217 Base-Backbone interact. energy: -0.944 local terms energy: -229.505667 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -47.881 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -609.717453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.717453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.717453 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -184.627 Base-Backbone interact. energy: 1.353 local terms energy: -209.850520 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.858 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -388.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772541 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.862 local terms energy: -177.144645 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -411.280871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.280871 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -101.314 Base-Backbone interact. energy: -1.375 local terms energy: -174.527301 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -220.829536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.829536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.829536 (E_RNA) where: Base-Base interactions energy: -61.381 where: short stacking energy: -53.059 Base-Backbone interact. energy: -0.959 local terms energy: -158.489656 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: 4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -844.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.358194 (E_RNA) where: Base-Base interactions energy: -589.777 where: short stacking energy: -226.969 Base-Backbone interact. energy: -0.039 local terms energy: -254.542609 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -64.205 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -804.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.738927 (E_RNA) where: Base-Base interactions energy: -541.422 where: short stacking energy: -231.083 Base-Backbone interact. energy: -0.983 local terms energy: -262.334687 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -797.576515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.576515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.576515 (E_RNA) where: Base-Base interactions energy: -546.939 where: short stacking energy: -228.416 Base-Backbone interact. energy: 1.013 local terms energy: -251.650149 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -768.193254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.193254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.193254 (E_RNA) where: Base-Base interactions energy: -523.242 where: short stacking energy: -232.914 Base-Backbone interact. energy: 0.695 local terms energy: -245.646969 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -701.811127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.811127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.811127 (E_RNA) where: Base-Base interactions energy: -465.558 where: short stacking energy: -187.691 Base-Backbone interact. energy: -0.689 local terms energy: -235.564128 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -59.889 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -593.345765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345765 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -179.283 Base-Backbone interact. energy: -1.323 local terms energy: -224.697214 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -43.172 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -631.492610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.492610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.492610 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.774 local terms energy: -216.878180 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -45.889 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -371.022322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.022322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.022322 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -96.144 Base-Backbone interact. energy: -1.217 local terms energy: -164.303421 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -451.872607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.872607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.872607 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.722 local terms energy: -169.499692 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -23.542 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -265.619309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.619309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.619309 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -80.353 Base-Backbone interact. energy: -1.150 local terms energy: -138.965299 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -833.598330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.598330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.598330 (E_RNA) where: Base-Base interactions energy: -582.037 where: short stacking energy: -229.336 Base-Backbone interact. energy: -2.462 local terms energy: -249.099264 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -63.172 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -773.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.611399 (E_RNA) where: Base-Base interactions energy: -513.226 where: short stacking energy: -222.065 Base-Backbone interact. energy: -0.363 local terms energy: -260.022306 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -71.030 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -816.227830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.227830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.227830 (E_RNA) where: Base-Base interactions energy: -553.416 where: short stacking energy: -235.610 Base-Backbone interact. energy: -1.467 local terms energy: -261.344406 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -70.948 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -796.115774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.115774 (E_RNA) where: Base-Base interactions energy: -532.921 where: short stacking energy: -224.545 Base-Backbone interact. energy: -3.665 local terms energy: -259.529364 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -74.229 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: 76 Temperature: 1.100000 Total energy: -729.242125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.242125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.242125 (E_RNA) where: Base-Base interactions energy: -493.020 where: short stacking energy: -208.322 Base-Backbone interact. energy: 0.189 local terms energy: -236.411064 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -596.964201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964201 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.889 local terms energy: -227.580233 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -51.306 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -627.685197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.685197 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.546 local terms energy: -222.751792 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -53.551 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: 76 Temperature: 1.250000 Total energy: -345.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717217 (E_RNA) where: Base-Base interactions energy: -182.592 where: short stacking energy: -85.478 Base-Backbone interact. energy: -1.549 local terms energy: -161.576022 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -418.809495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.809495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.809495 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -106.927 Base-Backbone interact. energy: -0.709 local terms energy: -162.175526 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -15.657 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -275.784182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.784182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784182 (E_RNA) where: Base-Base interactions energy: -129.646 where: short stacking energy: -96.308 Base-Backbone interact. energy: 0.049 local terms energy: -146.187291 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -836.143112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.143112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.143112 (E_RNA) where: Base-Base interactions energy: -592.825 where: short stacking energy: -229.414 Base-Backbone interact. energy: 2.359 local terms energy: -245.677774 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -63.818 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -799.787002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.787002 (E_RNA) where: Base-Base interactions energy: -526.471 where: short stacking energy: -246.155 Base-Backbone interact. energy: 0.240 local terms energy: -273.555999 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -79.613 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -810.137778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.137778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.137778 (E_RNA) where: Base-Base interactions energy: -554.847 where: short stacking energy: -245.897 Base-Backbone interact. energy: -1.386 local terms energy: -253.903864 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -72.542 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -803.883599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.883599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.883599 (E_RNA) where: Base-Base interactions energy: -544.339 where: short stacking energy: -240.802 Base-Backbone interact. energy: -2.094 local terms energy: -257.450868 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -76.127 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -719.132787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.132787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.132787 (E_RNA) where: Base-Base interactions energy: -501.984 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.496 local terms energy: -216.652769 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -585.488329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488329 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -165.512 Base-Backbone interact. energy: 0.932 local terms energy: -222.708518 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -601.325615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325615 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -195.605 Base-Backbone interact. energy: 1.114 local terms energy: -205.650988 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -47.856 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -410.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008991 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -112.275 Base-Backbone interact. energy: 0.684 local terms energy: -171.893330 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -311.752858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.752858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.752858 (E_RNA) where: Base-Base interactions energy: -149.654 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.411 local terms energy: -161.688050 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -3.149 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -204.673116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.673116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.673116 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -67.549 Base-Backbone interact. energy: -1.078 local terms energy: -118.950561 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: 6.386 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: 78 Temperature: 0.900000 Total energy: -811.204340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.204340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.204340 (E_RNA) where: Base-Base interactions energy: -541.764 where: short stacking energy: -253.207 Base-Backbone interact. energy: -0.433 local terms energy: -269.007870 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -835.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.361109 (E_RNA) where: Base-Base interactions energy: -594.774 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.655 local terms energy: -239.932170 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -830.928284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.928284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.928284 (E_RNA) where: Base-Base interactions energy: -561.111 where: short stacking energy: -236.146 Base-Backbone interact. energy: -0.415 local terms energy: -269.402344 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -77.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -779.158571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.158571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.158571 (E_RNA) where: Base-Base interactions energy: -538.935 where: short stacking energy: -226.295 Base-Backbone interact. energy: -2.148 local terms energy: -238.075106 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -720.441739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.441739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.441739 (E_RNA) where: Base-Base interactions energy: -496.267 where: short stacking energy: -209.981 Base-Backbone interact. energy: -0.930 local terms energy: -223.244983 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -580.041864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041864 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -170.378 Base-Backbone interact. energy: 0.643 local terms energy: -197.550420 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -37.854 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -621.345773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.345773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.345773 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -180.008 Base-Backbone interact. energy: 2.520 local terms energy: -217.339593 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -51.384 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -441.878840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.878840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.878840 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -114.474 Base-Backbone interact. energy: -1.250 local terms energy: -187.147553 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -18.945 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: 78 Temperature: 1.300000 Total energy: -301.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400568 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -91.833 Base-Backbone interact. energy: 0.340 local terms energy: -149.127753 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -220.881032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.881032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.881032 (E_RNA) where: Base-Base interactions energy: -64.667 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.592 local terms energy: -155.621758 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -6.793 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -822.828991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.828991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.828991 (E_RNA) where: Base-Base interactions energy: -552.259 where: short stacking energy: -245.162 Base-Backbone interact. energy: -0.076 local terms energy: -270.493905 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -822.319154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.319154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.319154 (E_RNA) where: Base-Base interactions energy: -548.917 where: short stacking energy: -234.807 Base-Backbone interact. energy: -0.511 local terms energy: -272.890879 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -71.783 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -822.088036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.088036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088036 (E_RNA) where: Base-Base interactions energy: -572.141 where: short stacking energy: -226.295 Base-Backbone interact. energy: -3.703 local terms energy: -246.244831 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -61.924 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -784.109671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.109671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.109671 (E_RNA) where: Base-Base interactions energy: -538.189 where: short stacking energy: -229.598 Base-Backbone interact. energy: -1.556 local terms energy: -244.365211 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -74.621 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -722.494642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.494642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.494642 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -211.996 Base-Backbone interact. energy: -0.882 local terms energy: -235.580571 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -57.636 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -614.385342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.385342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385342 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -186.420 Base-Backbone interact. energy: 0.696 local terms energy: -225.600833 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -563.065324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065324 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.729 local terms energy: -208.907684 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -397.283555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.283555 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -84.060 Base-Backbone interact. energy: 1.491 local terms energy: -181.023253 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -231.348224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348224 (E_RNA) where: Base-Base interactions energy: -90.692 where: short stacking energy: -53.524 Base-Backbone interact. energy: 0.118 local terms energy: -140.774135 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 7.833 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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -225.457580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.457580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.457580 (E_RNA) where: Base-Base interactions energy: -87.570 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.980 local terms energy: -136.906823 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: 8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -855.951214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.951214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.951214 (E_RNA) where: Base-Base interactions energy: -587.492 where: short stacking energy: -247.386 Base-Backbone interact. energy: 1.129 local terms energy: -269.588549 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -79.340 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -817.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.628498 (E_RNA) where: Base-Base interactions energy: -541.765 where: short stacking energy: -252.328 Base-Backbone interact. energy: -0.787 local terms energy: -275.076652 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -77.733 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -808.709099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.709099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.709099 (E_RNA) where: Base-Base interactions energy: -549.082 where: short stacking energy: -228.226 Base-Backbone interact. energy: -2.304 local terms energy: -257.322551 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -770.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.209641 (E_RNA) where: Base-Base interactions energy: -518.657 where: short stacking energy: -216.355 Base-Backbone interact. energy: -0.668 local terms energy: -250.884351 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -714.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.902611 (E_RNA) where: Base-Base interactions energy: -482.655 where: short stacking energy: -194.069 Base-Backbone interact. energy: -0.739 local terms energy: -231.509173 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -30.024 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -658.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.000661 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -189.564 Base-Backbone interact. energy: 0.678 local terms energy: -229.656019 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -53.688 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.392053 (E_RNA) where: Base-Base interactions energy: -310.352 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.957 local terms energy: -202.083082 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -362.064136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064136 (E_RNA) where: Base-Base interactions energy: -194.483 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.803 local terms energy: -166.777223 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -6.363 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: 80 Temperature: 1.300000 Total energy: -230.059794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.059794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.059794 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -68.552 Base-Backbone interact. energy: 1.225 local terms energy: -159.136668 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: 2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -199.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.901327 (E_RNA) where: Base-Base interactions energy: -67.749 where: short stacking energy: -54.187 Base-Backbone interact. energy: 2.328 local terms energy: -134.479636 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -857.548521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.548521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.548521 (E_RNA) where: Base-Base interactions energy: -571.047 where: short stacking energy: -254.183 Base-Backbone interact. energy: 0.323 local terms energy: -286.824177 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -81.733 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -850.189900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.189900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.189900 (E_RNA) where: Base-Base interactions energy: -569.599 where: short stacking energy: -255.216 Base-Backbone interact. energy: -0.492 local terms energy: -280.098712 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -796.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.138309 (E_RNA) where: Base-Base interactions energy: -556.682 where: short stacking energy: -222.507 Base-Backbone interact. energy: -1.207 local terms energy: -238.249486 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -772.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.889177 (E_RNA) where: Base-Base interactions energy: -519.848 where: short stacking energy: -233.085 Base-Backbone interact. energy: -1.095 local terms energy: -251.946607 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -66.116 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -728.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.275901 (E_RNA) where: Base-Base interactions energy: -480.579 where: short stacking energy: -201.929 Base-Backbone interact. energy: -2.298 local terms energy: -245.399151 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -685.629087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.629087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.629087 (E_RNA) where: Base-Base interactions energy: -459.188 where: short stacking energy: -215.646 Base-Backbone interact. energy: -0.634 local terms energy: -225.807346 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -62.622 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -554.456432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456432 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.247 local terms energy: -192.555934 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -45.774 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: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -370.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326704 (E_RNA) where: Base-Base interactions energy: -187.925 where: short stacking energy: -106.388 Base-Backbone interact. energy: 1.516 local terms energy: -183.917580 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -12.568 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -232.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.351873 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -52.041 Base-Backbone interact. energy: -0.626 local terms energy: -146.147139 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: 3.417 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -214.891149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.891149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.891149 (E_RNA) where: Base-Base interactions energy: -79.515 where: short stacking energy: -53.059 Base-Backbone interact. energy: 3.657 local terms energy: -139.033790 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: 4.867 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -864.551709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.551709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.551709 (E_RNA) where: Base-Base interactions energy: -583.632 where: short stacking energy: -257.548 Base-Backbone interact. energy: -1.586 local terms energy: -279.333565 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -823.819325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.819325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.819325 (E_RNA) where: Base-Base interactions energy: -545.200 where: short stacking energy: -239.689 Base-Backbone interact. energy: -1.045 local terms energy: -277.574298 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -74.706 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -790.643174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.643174 (E_RNA) where: Base-Base interactions energy: -555.866 where: short stacking energy: -222.773 Base-Backbone interact. energy: -1.811 local terms energy: -232.965633 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -57.958 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -761.268429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.268429 (E_RNA) where: Base-Base interactions energy: -495.563 where: short stacking energy: -227.943 Base-Backbone interact. energy: -0.100 local terms energy: -265.605377 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -71.052 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -709.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.538662 (E_RNA) where: Base-Base interactions energy: -486.629 where: short stacking energy: -202.315 Base-Backbone interact. energy: -0.941 local terms energy: -221.968685 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -56.876 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: 82 Temperature: 1.150000 Total energy: -670.068858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.068858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.068858 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -191.947 Base-Backbone interact. energy: -0.838 local terms energy: -230.234028 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -53.030 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.706211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.706211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706211 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.168 local terms energy: -210.390179 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -348.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859418 (E_RNA) where: Base-Base interactions energy: -167.688 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.850 local terms energy: -180.321089 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -10.823 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: 82 Temperature: 1.300000 Total energy: -230.535358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.535358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.535358 (E_RNA) where: Base-Base interactions energy: -89.988 where: short stacking energy: -68.005 Base-Backbone interact. energy: 0.879 local terms energy: -141.426402 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: 8.497 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -209.123195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.123195 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -59.178 Base-Backbone interact. energy: 0.102 local terms energy: -139.376733 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -852.508949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.508949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.508949 (E_RNA) where: Base-Base interactions energy: -575.392 where: short stacking energy: -261.113 Base-Backbone interact. energy: -0.116 local terms energy: -277.000944 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -79.000 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -818.212152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.212152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.212152 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -225.969 Base-Backbone interact. energy: -0.242 local terms energy: -255.332606 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -64.594 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -819.127692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.127692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.127692 (E_RNA) where: Base-Base interactions energy: -548.043 where: short stacking energy: -228.562 Base-Backbone interact. energy: -1.082 local terms energy: -270.003486 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -755.142732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.142732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.142732 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -233.002 Base-Backbone interact. energy: -0.718 local terms energy: -244.019182 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -74.225 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -697.997998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.997998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.997998 (E_RNA) where: Base-Base interactions energy: -473.288 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.580 local terms energy: -224.129919 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -683.397070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.397070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.397070 (E_RNA) where: Base-Base interactions energy: -460.639 where: short stacking energy: -202.422 Base-Backbone interact. energy: -0.764 local terms energy: -221.993279 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -507.796600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.796600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796600 (E_RNA) where: Base-Base interactions energy: -309.806 where: short stacking energy: -144.681 Base-Backbone interact. energy: 1.375 local terms energy: -199.366171 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -35.325 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -352.989802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989802 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.184 local terms energy: -170.788331 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -9.266 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -217.835413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.835413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.835413 (E_RNA) where: Base-Base interactions energy: -61.734 where: short stacking energy: -61.442 Base-Backbone interact. energy: -1.872 local terms energy: -154.229143 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: 5.975 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: 83 Temperature: 1.350000 Total energy: -214.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.422600 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.743 local terms energy: -140.769079 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -5.345 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: 84 Temperature: 0.900000 Total energy: -833.762292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.762292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.762292 (E_RNA) where: Base-Base interactions energy: -567.822 where: short stacking energy: -245.030 Base-Backbone interact. energy: -0.095 local terms energy: -265.845152 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -74.089 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -838.598027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.598027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.598027 (E_RNA) where: Base-Base interactions energy: -581.115 where: short stacking energy: -224.377 Base-Backbone interact. energy: -0.878 local terms energy: -256.605011 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -69.574 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -797.640131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.640131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.640131 (E_RNA) where: Base-Base interactions energy: -533.025 where: short stacking energy: -222.269 Base-Backbone interact. energy: -0.942 local terms energy: -263.673246 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -69.791 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -773.360214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.360214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.360214 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -228.078 Base-Backbone interact. energy: 2.158 local terms energy: -250.959573 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -680.282477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.282477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.282477 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -189.790 Base-Backbone interact. energy: -1.989 local terms energy: -221.620268 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -52.667 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -693.697459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.697459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.697459 (E_RNA) where: Base-Base interactions energy: -459.995 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.859 local terms energy: -232.843204 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -56.730 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -514.587273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587273 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -155.595 Base-Backbone interact. energy: 0.265 local terms energy: -210.029719 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -35.598 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -367.969024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.969024 (E_RNA) where: Base-Base interactions energy: -201.756 where: short stacking energy: -89.556 Base-Backbone interact. energy: 4.585 local terms energy: -170.797516 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -12.772 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -230.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.580673 (E_RNA) where: Base-Base interactions energy: -88.014 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.294 local terms energy: -142.272946 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -234.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509831 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -76.320 Base-Backbone interact. energy: 2.256 local terms energy: -143.647588 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -7.182 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -822.088008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.088008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088008 (E_RNA) where: Base-Base interactions energy: -556.077 where: short stacking energy: -257.024 Base-Backbone interact. energy: -0.606 local terms energy: -265.405644 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -74.991 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -846.078512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.078512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.078512 (E_RNA) where: Base-Base interactions energy: -577.526 where: short stacking energy: -246.008 Base-Backbone interact. energy: 1.817 local terms energy: -270.369882 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -70.281 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -822.426066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.426066 (E_RNA) where: Base-Base interactions energy: -579.197 where: short stacking energy: -232.921 Base-Backbone interact. energy: -1.690 local terms energy: -241.538847 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -65.906 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -773.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.221048 (E_RNA) where: Base-Base interactions energy: -526.404 where: short stacking energy: -231.057 Base-Backbone interact. energy: 0.777 local terms energy: -247.593866 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -683.669470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.669470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.669470 (E_RNA) where: Base-Base interactions energy: -464.824 where: short stacking energy: -195.509 Base-Backbone interact. energy: -1.287 local terms energy: -217.558436 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -678.166002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.166002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.166002 (E_RNA) where: Base-Base interactions energy: -465.171 where: short stacking energy: -203.992 Base-Backbone interact. energy: 0.092 local terms energy: -213.086767 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -51.104 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -520.161669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.161669 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -141.320 Base-Backbone interact. energy: -2.258 local terms energy: -196.050197 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -42.584 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -394.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.590384 (E_RNA) where: Base-Base interactions energy: -218.396 where: short stacking energy: -120.660 Base-Backbone interact. energy: -1.770 local terms energy: -174.424185 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -18.596 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -248.729110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.729110 (E_RNA) where: Base-Base interactions energy: -82.859 where: short stacking energy: -61.284 Base-Backbone interact. energy: -1.053 local terms energy: -164.816994 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: 0.620 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -220.019914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.019914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.019914 (E_RNA) where: Base-Base interactions energy: -87.725 where: short stacking energy: -74.072 Base-Backbone interact. energy: 3.930 local terms energy: -136.224959 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -850.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.087789 (E_RNA) where: Base-Base interactions energy: -574.107 where: short stacking energy: -227.490 Base-Backbone interact. energy: -1.735 local terms energy: -274.245883 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -802.909200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.909200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.909200 (E_RNA) where: Base-Base interactions energy: -538.754 where: short stacking energy: -233.178 Base-Backbone interact. energy: -1.945 local terms energy: -262.210288 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -63.569 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -779.044226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.044226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.044226 (E_RNA) where: Base-Base interactions energy: -539.198 where: short stacking energy: -224.491 Base-Backbone interact. energy: -0.996 local terms energy: -238.850982 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -72.875 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -788.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.290862 (E_RNA) where: Base-Base interactions energy: -540.861 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.098 local terms energy: -247.331412 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -63.556 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -688.233812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.233812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233812 (E_RNA) where: Base-Base interactions energy: -467.503 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.335 local terms energy: -220.396504 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -631.132078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.132078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.132078 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -184.669 Base-Backbone interact. energy: -1.152 local terms energy: -229.143592 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -53.644 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -504.914271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.914271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.914271 (E_RNA) where: Base-Base interactions energy: -295.254 where: short stacking energy: -128.012 Base-Backbone interact. energy: 1.273 local terms energy: -210.933149 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -295.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.720502 (E_RNA) where: Base-Base interactions energy: -144.292 where: short stacking energy: -81.014 Base-Backbone interact. energy: 0.873 local terms energy: -152.301069 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -261.395155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395155 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.939 local terms energy: -143.805506 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -0.387 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -225.634515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.634515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.634515 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -50.093 Base-Backbone interact. energy: -1.526 local terms energy: -142.153046 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: 11.779 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: 87 Temperature: 0.900000 Total energy: -854.303206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.303206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.303206 (E_RNA) where: Base-Base interactions energy: -585.563 where: short stacking energy: -258.229 Base-Backbone interact. energy: -0.935 local terms energy: -267.804714 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -812.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.674053 (E_RNA) where: Base-Base interactions energy: -551.415 where: short stacking energy: -238.514 Base-Backbone interact. energy: -0.593 local terms energy: -260.665162 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -78.631 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -800.219368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.219368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.219368 (E_RNA) where: Base-Base interactions energy: -538.160 where: short stacking energy: -225.496 Base-Backbone interact. energy: 0.846 local terms energy: -262.905678 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -746.436169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436169 (E_RNA) where: Base-Base interactions energy: -518.297 where: short stacking energy: -206.959 Base-Backbone interact. energy: 0.646 local terms energy: -228.785468 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.976 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -677.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.051207 (E_RNA) where: Base-Base interactions energy: -456.251 where: short stacking energy: -200.291 Base-Backbone interact. energy: -1.921 local terms energy: -218.878812 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -32.444 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -632.614653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.614653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.614653 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.294 local terms energy: -210.279357 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -508.343778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.343778 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.430 local terms energy: -194.999021 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -33.012 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -261.776385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.776385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.776385 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -90.900 Base-Backbone interact. energy: -2.054 local terms energy: -137.670942 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -28.906 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -276.429518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.429518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.429518 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.447 local terms energy: -151.923956 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -235.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030272 (E_RNA) where: Base-Base interactions energy: -105.936 where: short stacking energy: -77.956 Base-Backbone interact. energy: -1.262 local terms energy: -127.832404 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -5.792 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: 88 Temperature: 0.900000 Total energy: -858.508726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.508726 (E_RNA) where: Base-Base interactions energy: -569.622 where: short stacking energy: -236.864 Base-Backbone interact. energy: -2.248 local terms energy: -286.638808 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -807.758046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.758046 (E_RNA) where: Base-Base interactions energy: -562.325 where: short stacking energy: -245.107 Base-Backbone interact. energy: -0.885 local terms energy: -244.548181 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -822.745295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.745295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.745295 (E_RNA) where: Base-Base interactions energy: -553.368 where: short stacking energy: -243.609 Base-Backbone interact. energy: -1.373 local terms energy: -268.003421 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -74.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -741.478756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.478756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.478756 (E_RNA) where: Base-Base interactions energy: -503.605 where: short stacking energy: -186.988 Base-Backbone interact. energy: -0.760 local terms energy: -237.113612 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -55.993 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -704.115095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.115095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.115095 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -221.468 Base-Backbone interact. energy: 0.501 local terms energy: -228.171481 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -59.612 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -621.604192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.604192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604192 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -178.824 Base-Backbone interact. energy: -1.038 local terms energy: -207.790988 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -37.455 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -433.553774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.553774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.553774 (E_RNA) where: Base-Base interactions energy: -254.847 where: short stacking energy: -128.857 Base-Backbone interact. energy: 0.061 local terms energy: -178.766980 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -24.217 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -291.965807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.965807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.965807 (E_RNA) where: Base-Base interactions energy: -124.458 where: short stacking energy: -78.533 Base-Backbone interact. energy: -1.694 local terms energy: -165.813087 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -4.092 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -313.606202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.606202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.606202 (E_RNA) where: Base-Base interactions energy: -159.950 where: short stacking energy: -99.263 Base-Backbone interact. energy: 0.973 local terms energy: -154.629437 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -7.139 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -208.594660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594660 (E_RNA) where: Base-Base interactions energy: -66.729 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.085 local terms energy: -141.780831 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -843.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.774058 (E_RNA) where: Base-Base interactions energy: -591.722 where: short stacking energy: -240.301 Base-Backbone interact. energy: -1.107 local terms energy: -250.945383 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -69.941 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -827.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.375712 (E_RNA) where: Base-Base interactions energy: -564.593 where: short stacking energy: -229.319 Base-Backbone interact. energy: 0.079 local terms energy: -262.861876 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -75.769 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -783.871460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.871460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.871460 (E_RNA) where: Base-Base interactions energy: -527.041 where: short stacking energy: -235.173 Base-Backbone interact. energy: 0.193 local terms energy: -257.023216 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -745.175109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.175109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.175109 (E_RNA) where: Base-Base interactions energy: -505.589 where: short stacking energy: -221.697 Base-Backbone interact. energy: 1.641 local terms energy: -241.226154 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -694.093806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.093806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.093806 (E_RNA) where: Base-Base interactions energy: -465.655 where: short stacking energy: -195.266 Base-Backbone interact. energy: -2.358 local terms energy: -226.080439 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -625.369936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.369936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.369936 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -176.616 Base-Backbone interact. energy: 1.204 local terms energy: -206.780031 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -44.057 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -458.554470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.554470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.554470 (E_RNA) where: Base-Base interactions energy: -264.867 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.559 local terms energy: -193.127900 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -25.928 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: 89 Temperature: 1.250000 Total energy: -319.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.113589 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.343 local terms energy: -176.668011 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -339.836400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.836400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.836400 (E_RNA) where: Base-Base interactions energy: -188.400 where: short stacking energy: -100.820 Base-Backbone interact. energy: 2.117 local terms energy: -153.553209 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -238.159440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.159440 (E_RNA) where: Base-Base interactions energy: -105.707 where: short stacking energy: -67.191 Base-Backbone interact. energy: 1.198 local terms energy: -133.649948 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: 9.315 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -867.940147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.940147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940147 (E_RNA) where: Base-Base interactions energy: -593.798 where: short stacking energy: -254.180 Base-Backbone interact. energy: -2.916 local terms energy: -271.226219 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -76.326 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -838.525225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.525225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.525225 (E_RNA) where: Base-Base interactions energy: -567.678 where: short stacking energy: -254.694 Base-Backbone interact. energy: 0.473 local terms energy: -271.319555 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -39.932 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -781.688506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.688506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.688506 (E_RNA) where: Base-Base interactions energy: -536.203 where: short stacking energy: -232.318 Base-Backbone interact. energy: -1.008 local terms energy: -244.478223 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -729.372014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.372014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.372014 (E_RNA) where: Base-Base interactions energy: -486.208 where: short stacking energy: -214.185 Base-Backbone interact. energy: 0.009 local terms energy: -243.173982 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -65.986 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -718.741860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.741860 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -211.677 Base-Backbone interact. energy: -0.948 local terms energy: -234.285993 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -651.276830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.276830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.276830 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -190.579 Base-Backbone interact. energy: -1.991 local terms energy: -226.645735 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -53.073 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -468.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728818 (E_RNA) where: Base-Base interactions energy: -294.156 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.982 local terms energy: -173.590209 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -20.267 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -317.781877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781877 (E_RNA) where: Base-Base interactions energy: -158.860 where: short stacking energy: -97.484 Base-Backbone interact. energy: 0.709 local terms energy: -159.630714 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -331.600521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600521 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.996 local terms energy: -146.198880 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -7.867 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -241.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.528334 (E_RNA) where: Base-Base interactions energy: -117.435 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.294 local terms energy: -123.799607 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -28.156 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -868.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.989968 (E_RNA) where: Base-Base interactions energy: -595.895 where: short stacking energy: -261.415 Base-Backbone interact. energy: -0.468 local terms energy: -272.627011 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -78.739 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -804.601789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.601789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.601789 (E_RNA) where: Base-Base interactions energy: -537.197 where: short stacking energy: -235.738 Base-Backbone interact. energy: -3.464 local terms energy: -263.940816 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -73.341 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: 91 Temperature: 1.000000 Total energy: -800.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.119738 (E_RNA) where: Base-Base interactions energy: -547.160 where: short stacking energy: -237.822 Base-Backbone interact. energy: -1.235 local terms energy: -251.724309 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -757.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.303016 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -223.232 Base-Backbone interact. energy: -1.405 local terms energy: -256.454307 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -65.958 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: 91 Temperature: 1.100000 Total energy: -702.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.614817 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -206.038 Base-Backbone interact. energy: 2.354 local terms energy: -228.174856 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -676.854578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.854578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.854578 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -215.241 Base-Backbone interact. energy: 0.994 local terms energy: -223.522793 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -53.079 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -499.695351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.695351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.695351 (E_RNA) where: Base-Base interactions energy: -303.486 where: short stacking energy: -136.947 Base-Backbone interact. energy: -1.954 local terms energy: -194.255187 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -37.488 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -268.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142041 (E_RNA) where: Base-Base interactions energy: -114.622 where: short stacking energy: -52.677 Base-Backbone interact. energy: -1.189 local terms energy: -152.331055 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -298.986033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986033 (E_RNA) where: Base-Base interactions energy: -137.333 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.854 local terms energy: -160.798988 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -10.443 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -211.632305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.632305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.632305 (E_RNA) where: Base-Base interactions energy: -85.358 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.175 local terms energy: -126.099220 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: 19.686 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: 92 Temperature: 0.900000 Total energy: -861.370843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.370843 (E_RNA) where: Base-Base interactions energy: -598.807 where: short stacking energy: -255.681 Base-Backbone interact. energy: 0.757 local terms energy: -263.320165 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -814.551388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.551388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.551388 (E_RNA) where: Base-Base interactions energy: -560.563 where: short stacking energy: -238.387 Base-Backbone interact. energy: 2.100 local terms energy: -256.088536 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -76.267 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -822.244495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.244495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.244495 (E_RNA) where: Base-Base interactions energy: -549.729 where: short stacking energy: -244.450 Base-Backbone interact. energy: -0.402 local terms energy: -272.113318 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -740.329203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.329203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.329203 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -219.033 Base-Backbone interact. energy: -3.809 local terms energy: -241.055909 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -62.816 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -686.758566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.758566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.758566 (E_RNA) where: Base-Base interactions energy: -465.671 where: short stacking energy: -205.369 Base-Backbone interact. energy: 5.316 local terms energy: -226.403752 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -634.566368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.566368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.566368 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -183.946 Base-Backbone interact. energy: -1.666 local terms energy: -218.059160 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -46.915 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -488.573055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573055 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.519 local terms energy: -190.588970 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -27.510 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -293.392061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.392061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.392061 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -83.327 Base-Backbone interact. energy: -1.977 local terms energy: -142.005214 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -338.150943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.150943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.150943 (E_RNA) where: Base-Base interactions energy: -192.145 where: short stacking energy: -96.755 Base-Backbone interact. energy: -1.108 local terms energy: -144.898676 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -12.493 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -225.709658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709658 (E_RNA) where: Base-Base interactions energy: -70.287 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.375 local terms energy: -155.048191 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -890.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.224834 (E_RNA) where: Base-Base interactions energy: -611.945 where: short stacking energy: -268.047 Base-Backbone interact. energy: -1.460 local terms energy: -276.820195 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -806.765790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.765790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.765790 (E_RNA) where: Base-Base interactions energy: -549.557 where: short stacking energy: -246.774 Base-Backbone interact. energy: -1.242 local terms energy: -255.966969 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -792.909555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.909555 (E_RNA) where: Base-Base interactions energy: -537.336 where: short stacking energy: -223.938 Base-Backbone interact. energy: -1.988 local terms energy: -253.585599 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -32.558 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -712.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.124185 (E_RNA) where: Base-Base interactions energy: -479.300 where: short stacking energy: -194.452 Base-Backbone interact. energy: 0.586 local terms energy: -233.410449 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -46.488 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -718.216529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.216529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.216529 (E_RNA) where: Base-Base interactions energy: -480.559 where: short stacking energy: -220.303 Base-Backbone interact. energy: -1.256 local terms energy: -236.401350 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -687.595730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.595730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.595730 (E_RNA) where: Base-Base interactions energy: -463.559 where: short stacking energy: -217.703 Base-Backbone interact. energy: -0.228 local terms energy: -223.809553 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -60.981 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -528.979478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.979478 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -148.323 Base-Backbone interact. energy: -2.455 local terms energy: -190.093522 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -30.504 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -362.708442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.708442 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -107.824 Base-Backbone interact. energy: -2.144 local terms energy: -151.482155 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -279.578251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.578251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.578251 (E_RNA) where: Base-Base interactions energy: -139.799 where: short stacking energy: -83.241 Base-Backbone interact. energy: 1.280 local terms energy: -141.059714 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -222.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480574 (E_RNA) where: Base-Base interactions energy: -109.444 where: short stacking energy: -52.129 Base-Backbone interact. energy: 4.462 local terms energy: -117.498116 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 8.299 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -854.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.712252 (E_RNA) where: Base-Base interactions energy: -581.593 where: short stacking energy: -251.409 Base-Backbone interact. energy: -0.464 local terms energy: -272.654788 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -79.317 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -818.181980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.181980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.181980 (E_RNA) where: Base-Base interactions energy: -556.155 where: short stacking energy: -230.724 Base-Backbone interact. energy: -0.390 local terms energy: -261.636921 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -70.277 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -772.340744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.340744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.340744 (E_RNA) where: Base-Base interactions energy: -525.434 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.929 local terms energy: -245.977348 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -736.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.925929 (E_RNA) where: Base-Base interactions energy: -482.914 where: short stacking energy: -202.029 Base-Backbone interact. energy: -1.095 local terms energy: -252.917043 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -60.126 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -704.016432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.016432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.016432 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -204.685 Base-Backbone interact. energy: 0.001 local terms energy: -230.465596 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -56.861 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -664.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.385651 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -203.166 Base-Backbone interact. energy: -1.276 local terms energy: -221.252997 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -561.150784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150784 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.338 local terms energy: -189.233990 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -40.729 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -381.065500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.065500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065500 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -122.347 Base-Backbone interact. energy: 0.952 local terms energy: -175.020855 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -246.329303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.329303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329303 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -72.136 Base-Backbone interact. energy: 0.809 local terms energy: -133.102587 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -213.546264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.546264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.546264 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.919 local terms energy: -121.798781 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: 11.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -862.062852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.062852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.062852 (E_RNA) where: Base-Base interactions energy: -603.356 where: short stacking energy: -258.565 Base-Backbone interact. energy: -0.720 local terms energy: -257.987435 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -79.186 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -828.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.187179 (E_RNA) where: Base-Base interactions energy: -563.179 where: short stacking energy: -261.591 Base-Backbone interact. energy: -0.828 local terms energy: -264.179880 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -777.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.676006 (E_RNA) where: Base-Base interactions energy: -530.956 where: short stacking energy: -227.708 Base-Backbone interact. energy: -1.289 local terms energy: -245.431299 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -746.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.320785 (E_RNA) where: Base-Base interactions energy: -512.953 where: short stacking energy: -219.721 Base-Backbone interact. energy: 1.702 local terms energy: -235.069705 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -59.457 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -705.586593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.586593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.586593 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -188.132 Base-Backbone interact. energy: 3.785 local terms energy: -233.044425 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -58.752 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -658.366161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.366161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.366161 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -192.573 Base-Backbone interact. energy: 0.420 local terms energy: -219.268389 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -55.862 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -539.629888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629888 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -136.286 Base-Backbone interact. energy: 0.855 local terms energy: -206.098263 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -364.530038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.530038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.530038 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -97.222 Base-Backbone interact. energy: -2.098 local terms energy: -159.657201 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -280.369270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.369270 (E_RNA) where: Base-Base interactions energy: -135.245 where: short stacking energy: -86.586 Base-Backbone interact. energy: -2.658 local terms energy: -142.466552 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -5.061 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -238.597919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.597919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.597919 (E_RNA) where: Base-Base interactions energy: -111.552 where: short stacking energy: -70.658 Base-Backbone interact. energy: -0.591 local terms energy: -126.455100 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -846.391855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.391855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.391855 (E_RNA) where: Base-Base interactions energy: -560.125 where: short stacking energy: -237.298 Base-Backbone interact. energy: -0.144 local terms energy: -286.122559 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -75.247 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -811.612285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.612285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.612285 (E_RNA) where: Base-Base interactions energy: -536.324 where: short stacking energy: -233.563 Base-Backbone interact. energy: 0.984 local terms energy: -276.272895 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -797.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.226814 (E_RNA) where: Base-Base interactions energy: -540.787 where: short stacking energy: -220.081 Base-Backbone interact. energy: -1.892 local terms energy: -254.547923 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -68.026 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -737.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.751886 (E_RNA) where: Base-Base interactions energy: -490.793 where: short stacking energy: -208.635 Base-Backbone interact. energy: -0.529 local terms energy: -246.430561 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -61.097 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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -712.527348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.527348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.527348 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -200.880 Base-Backbone interact. energy: 3.263 local terms energy: -246.973517 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -56.326 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -659.149977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.149977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.149977 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -181.667 Base-Backbone interact. energy: -2.020 local terms energy: -204.691064 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -51.179 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -550.723752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723752 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.907 local terms energy: -220.966113 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -386.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078736 (E_RNA) where: Base-Base interactions energy: -213.363 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.493 local terms energy: -172.222935 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -24.562 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: 96 Temperature: 1.300000 Total energy: -229.082583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.082583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.082583 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -60.293 Base-Backbone interact. energy: 5.728 local terms energy: -155.867130 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -8.935 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -213.537052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.537052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537052 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -57.652 Base-Backbone interact. energy: 0.470 local terms energy: -137.798838 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: 8.357 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -854.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.378236 (E_RNA) where: Base-Base interactions energy: -572.073 where: short stacking energy: -244.818 Base-Backbone interact. energy: -1.197 local terms energy: -281.109079 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -819.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.440503 (E_RNA) where: Base-Base interactions energy: -544.179 where: short stacking energy: -239.095 Base-Backbone interact. energy: -1.817 local terms energy: -273.444551 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -793.692729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.692729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.692729 (E_RNA) where: Base-Base interactions energy: -522.578 where: short stacking energy: -220.434 Base-Backbone interact. energy: -1.569 local terms energy: -269.545743 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -78.409 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -722.296809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.296809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.296809 (E_RNA) where: Base-Base interactions energy: -476.086 where: short stacking energy: -187.061 Base-Backbone interact. energy: 0.973 local terms energy: -247.183581 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -708.055531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.055531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.055531 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -194.835 Base-Backbone interact. energy: -0.653 local terms energy: -231.073015 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -59.881 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -650.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278980 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -185.514 Base-Backbone interact. energy: -0.882 local terms energy: -220.159265 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -53.696 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -519.270018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.270018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.270018 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -158.088 Base-Backbone interact. energy: -1.043 local terms energy: -191.258923 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -31.641 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -407.544241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.544241 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.218 local terms energy: -174.739034 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -11.297 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -233.114509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114509 (E_RNA) where: Base-Base interactions energy: -84.712 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.544 local terms energy: -147.858990 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: 8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -203.628513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.628513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.628513 (E_RNA) where: Base-Base interactions energy: -61.056 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.947 local terms energy: -141.626063 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: 14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -842.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.072155 (E_RNA) where: Base-Base interactions energy: -564.274 where: short stacking energy: -244.157 Base-Backbone interact. energy: -0.220 local terms energy: -277.578212 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -798.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.944002 (E_RNA) where: Base-Base interactions energy: -540.389 where: short stacking energy: -229.051 Base-Backbone interact. energy: -0.175 local terms energy: -258.380395 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -783.456875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.456875 (E_RNA) where: Base-Base interactions energy: -530.463 where: short stacking energy: -240.931 Base-Backbone interact. energy: 0.572 local terms energy: -253.565465 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -731.768431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.768431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.768431 (E_RNA) where: Base-Base interactions energy: -508.263 where: short stacking energy: -203.748 Base-Backbone interact. energy: -3.567 local terms energy: -219.939212 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -61.841 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -698.130123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.130123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.130123 (E_RNA) where: Base-Base interactions energy: -463.418 where: short stacking energy: -199.344 Base-Backbone interact. energy: -0.030 local terms energy: -234.682065 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -665.792182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.792182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.792182 (E_RNA) where: Base-Base interactions energy: -467.800 where: short stacking energy: -209.905 Base-Backbone interact. energy: -0.612 local terms energy: -197.380840 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -536.380703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380703 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.489 local terms energy: -202.013356 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -410.926553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.926553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.926553 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.988 local terms energy: -163.408866 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.944 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -239.987591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987591 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.919 local terms energy: -143.065195 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -207.966434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.966434 (E_RNA) where: Base-Base interactions energy: -79.475 where: short stacking energy: -49.955 Base-Backbone interact. energy: -1.357 local terms energy: -127.134432 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: 11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -847.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.993554 (E_RNA) where: Base-Base interactions energy: -572.813 where: short stacking energy: -250.413 Base-Backbone interact. energy: -0.822 local terms energy: -274.358753 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -81.858 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -800.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.308744 (E_RNA) where: Base-Base interactions energy: -537.057 where: short stacking energy: -232.870 Base-Backbone interact. energy: -0.961 local terms energy: -262.290509 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -71.187 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -777.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.049298 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.343 local terms energy: -241.945370 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -69.659 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -749.547716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.547716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.547716 (E_RNA) where: Base-Base interactions energy: -509.363 where: short stacking energy: -234.450 Base-Backbone interact. energy: -0.112 local terms energy: -240.073369 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -62.651 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -711.351944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.351944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.351944 (E_RNA) where: Base-Base interactions energy: -472.544 where: short stacking energy: -197.019 Base-Backbone interact. energy: -3.030 local terms energy: -235.778059 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -61.316 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -684.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.566164 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -193.689 Base-Backbone interact. energy: -2.145 local terms energy: -237.988915 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -543.629386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629386 (E_RNA) where: Base-Base interactions energy: -348.788 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.651 local terms energy: -194.189795 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -296.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.005978 (E_RNA) where: Base-Base interactions energy: -135.816 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.809 local terms energy: -159.381661 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -320.421589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.421589 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.293 local terms energy: -172.542907 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -10.917 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -203.597924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.597924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.597924 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.215 local terms energy: -137.213547 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -22.189 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -846.913720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.913720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.913720 (E_RNA) where: Base-Base interactions energy: -567.099 where: short stacking energy: -249.714 Base-Backbone interact. energy: -1.098 local terms energy: -278.716089 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -39.398 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -792.969693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.969693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.969693 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -239.402 Base-Backbone interact. energy: -0.152 local terms energy: -250.471061 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -67.795 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -758.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.346661 (E_RNA) where: Base-Base interactions energy: -506.971 where: short stacking energy: -220.644 Base-Backbone interact. energy: -0.945 local terms energy: -250.431502 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -58.351 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -751.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.186922 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -202.888 Base-Backbone interact. energy: 1.883 local terms energy: -237.119339 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.815 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -669.059013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.059013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.059013 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -203.624 Base-Backbone interact. energy: -2.570 local terms energy: -226.078833 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -665.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.487102 (E_RNA) where: Base-Base interactions energy: -460.639 where: short stacking energy: -199.081 Base-Backbone interact. energy: 5.735 local terms energy: -210.583258 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.734 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -540.993438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993438 (E_RNA) where: Base-Base interactions energy: -335.349 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.448 local terms energy: -205.196880 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -298.314938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.314938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.314938 (E_RNA) where: Base-Base interactions energy: -135.611 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.428 local terms energy: -163.131579 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -2.987 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -270.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450668 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -74.348 Base-Backbone interact. energy: 2.544 local terms energy: -148.998390 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: 7.879 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -228.494769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.494769 (E_RNA) where: Base-Base interactions energy: -94.665 where: short stacking energy: -58.412 Base-Backbone interact. energy: -1.619 local terms energy: -132.211266 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: 5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -849.745353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.745353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.745353 (E_RNA) where: Base-Base interactions energy: -584.465 where: short stacking energy: -250.348 Base-Backbone interact. energy: -1.225 local terms energy: -264.055836 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -77.412 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -824.544615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.544615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.544615 (E_RNA) where: Base-Base interactions energy: -559.505 where: short stacking energy: -240.116 Base-Backbone interact. energy: -1.062 local terms energy: -263.978151 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -72.288 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -733.017263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.017263 (E_RNA) where: Base-Base interactions energy: -498.347 where: short stacking energy: -223.596 Base-Backbone interact. energy: 0.009 local terms energy: -234.679718 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -52.150 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -753.906285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.906285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.906285 (E_RNA) where: Base-Base interactions energy: -506.792 where: short stacking energy: -212.167 Base-Backbone interact. energy: -1.236 local terms energy: -245.877718 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -69.726 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -681.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.273491 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -204.649 Base-Backbone interact. energy: 1.129 local terms energy: -228.257872 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -720.220435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.220435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.220435 (E_RNA) where: Base-Base interactions energy: -478.299 where: short stacking energy: -211.590 Base-Backbone interact. energy: 1.579 local terms energy: -243.500455 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -63.780 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -535.422162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422162 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -153.764 Base-Backbone interact. energy: -2.059 local terms energy: -198.055995 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -31.836 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -282.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242216 (E_RNA) where: Base-Base interactions energy: -126.538 where: short stacking energy: -80.433 Base-Backbone interact. energy: -1.084 local terms energy: -154.620544 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.208 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -226.074316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074316 (E_RNA) where: Base-Base interactions energy: -68.085 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.045 local terms energy: -157.944056 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -245.858997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.858997 (E_RNA) where: Base-Base interactions energy: -99.873 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.021 local terms energy: -145.965387 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: 6.329 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: 102 Temperature: 0.900000 Total energy: -863.564145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.564145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.564145 (E_RNA) where: Base-Base interactions energy: -577.993 where: short stacking energy: -258.653 Base-Backbone interact. energy: -5.190 local terms energy: -280.381173 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -825.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.130085 (E_RNA) where: Base-Base interactions energy: -549.706 where: short stacking energy: -246.732 Base-Backbone interact. energy: -0.045 local terms energy: -275.378491 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -81.509 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -785.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.294750 (E_RNA) where: Base-Base interactions energy: -520.597 where: short stacking energy: -226.442 Base-Backbone interact. energy: -1.333 local terms energy: -263.364371 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -70.994 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -733.441090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.441090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.441090 (E_RNA) where: Base-Base interactions energy: -504.351 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.639 local terms energy: -228.450943 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -54.313 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -726.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.839871 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -216.461 Base-Backbone interact. energy: -3.824 local terms energy: -231.007660 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -61.000 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: 102 Temperature: 1.150000 Total energy: -669.430807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.430807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430807 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -187.337 Base-Backbone interact. energy: 0.989 local terms energy: -238.599111 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -62.084 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -512.428133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.428133 (E_RNA) where: Base-Base interactions energy: -306.324 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.414 local terms energy: -205.690454 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -34.881 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -279.999817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999817 (E_RNA) where: Base-Base interactions energy: -134.141 where: short stacking energy: -98.252 Base-Backbone interact. energy: -0.605 local terms energy: -145.253591 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -0.876 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: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -295.559712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.559712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.559712 (E_RNA) where: Base-Base interactions energy: -131.815 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.193 local terms energy: -163.551850 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -216.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.670922 (E_RNA) where: Base-Base interactions energy: -68.650 where: short stacking energy: -58.061 Base-Backbone interact. energy: 0.376 local terms energy: -148.397332 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -859.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.136118 (E_RNA) where: Base-Base interactions energy: -573.683 where: short stacking energy: -252.148 Base-Backbone interact. energy: 0.177 local terms energy: -285.629693 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -83.666 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -805.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.948858 (E_RNA) where: Base-Base interactions energy: -549.288 where: short stacking energy: -233.640 Base-Backbone interact. energy: 0.035 local terms energy: -256.695893 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -777.483843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.483843 (E_RNA) where: Base-Base interactions energy: -524.175 where: short stacking energy: -218.238 Base-Backbone interact. energy: 2.374 local terms energy: -255.683304 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -66.616 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -738.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.580960 (E_RNA) where: Base-Base interactions energy: -498.094 where: short stacking energy: -213.773 Base-Backbone interact. energy: -1.397 local terms energy: -239.090057 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -59.635 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -716.121527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.121527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.121527 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -222.968 Base-Backbone interact. energy: -0.898 local terms energy: -235.430195 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -60.839 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -692.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.981376 (E_RNA) where: Base-Base interactions energy: -471.019 where: short stacking energy: -218.635 Base-Backbone interact. energy: -0.766 local terms energy: -221.195965 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -64.139 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.358488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.358488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358488 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -167.697 Base-Backbone interact. energy: 0.094 local terms energy: -203.019856 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -43.861 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -345.410688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.410688 (E_RNA) where: Base-Base interactions energy: -169.993 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.477 local terms energy: -174.941121 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -8.872 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -239.154193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.154193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.154193 (E_RNA) where: Base-Base interactions energy: -83.811 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.547 local terms energy: -154.796292 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -224.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.092688 (E_RNA) where: Base-Base interactions energy: -58.680 where: short stacking energy: -55.059 Base-Backbone interact. energy: -1.172 local terms energy: -164.240830 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -844.489152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.489152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.489152 (E_RNA) where: Base-Base interactions energy: -558.611 where: short stacking energy: -246.758 Base-Backbone interact. energy: -0.649 local terms energy: -285.229181 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -81.461 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -823.655448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.655448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.655448 (E_RNA) where: Base-Base interactions energy: -554.151 where: short stacking energy: -235.035 Base-Backbone interact. energy: -0.615 local terms energy: -268.889639 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -779.536971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.536971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.536971 (E_RNA) where: Base-Base interactions energy: -518.465 where: short stacking energy: -219.629 Base-Backbone interact. energy: -2.449 local terms energy: -258.623572 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -60.777 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -730.765370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.765370 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -215.977 Base-Backbone interact. energy: -3.198 local terms energy: -232.513351 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -60.154 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -714.496358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.496358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.496358 (E_RNA) where: Base-Base interactions energy: -485.102 where: short stacking energy: -210.988 Base-Backbone interact. energy: 4.858 local terms energy: -234.251655 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -665.208251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.208251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.208251 (E_RNA) where: Base-Base interactions energy: -454.902 where: short stacking energy: -182.273 Base-Backbone interact. energy: -0.601 local terms energy: -209.705441 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -56.386 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -549.203025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203025 (E_RNA) where: Base-Base interactions energy: -353.578 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.247 local terms energy: -195.378119 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -37.703 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -375.428148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.428148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428148 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.686 local terms energy: -161.659290 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -10.550 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: 104 Temperature: 1.300000 Total energy: -252.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.327873 (E_RNA) where: Base-Base interactions energy: -99.573 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.629 local terms energy: -152.125725 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -18.716 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -256.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796367 (E_RNA) where: Base-Base interactions energy: -88.799 where: short stacking energy: -49.226 Base-Backbone interact. energy: 1.356 local terms energy: -169.353451 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: 11.938 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -862.972671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.972671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.972671 (E_RNA) where: Base-Base interactions energy: -580.363 where: short stacking energy: -267.844 Base-Backbone interact. energy: -2.479 local terms energy: -280.130571 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -81.422 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -825.718549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.718549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.718549 (E_RNA) where: Base-Base interactions energy: -570.742 where: short stacking energy: -261.370 Base-Backbone interact. energy: -0.224 local terms energy: -254.752459 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -73.533 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -742.340977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.340977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.340977 (E_RNA) where: Base-Base interactions energy: -499.478 where: short stacking energy: -208.634 Base-Backbone interact. energy: -0.258 local terms energy: -242.605533 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -64.464 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -720.156868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.156868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.156868 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -212.868 Base-Backbone interact. energy: -0.693 local terms energy: -232.356989 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -62.132 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -685.285676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.285676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.285676 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -191.116 Base-Backbone interact. energy: 3.691 local terms energy: -231.502890 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -641.222854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.222854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.222854 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -184.389 Base-Backbone interact. energy: -1.064 local terms energy: -229.031562 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -540.348579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348579 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -163.962 Base-Backbone interact. energy: 0.006 local terms energy: -180.486749 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -377.730948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.730948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.730948 (E_RNA) where: Base-Base interactions energy: -225.497 where: short stacking energy: -120.483 Base-Backbone interact. energy: 3.002 local terms energy: -155.235946 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -226.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611818 (E_RNA) where: Base-Base interactions energy: -87.034 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.907 local terms energy: -138.670955 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -292.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919243 (E_RNA) where: Base-Base interactions energy: -145.416 where: short stacking energy: -98.160 Base-Backbone interact. energy: -1.086 local terms energy: -146.417554 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -8.030 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -834.897947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.897947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.897947 (E_RNA) where: Base-Base interactions energy: -559.592 where: short stacking energy: -243.485 Base-Backbone interact. energy: -0.100 local terms energy: -275.206201 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -78.257 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -850.399259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.399259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.399259 (E_RNA) where: Base-Base interactions energy: -579.431 where: short stacking energy: -249.240 Base-Backbone interact. energy: -0.309 local terms energy: -270.660083 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -76.171 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -794.733784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.733784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.733784 (E_RNA) where: Base-Base interactions energy: -533.546 where: short stacking energy: -246.735 Base-Backbone interact. energy: -1.149 local terms energy: -260.038713 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -741.759456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.759456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.759456 (E_RNA) where: Base-Base interactions energy: -509.780 where: short stacking energy: -212.773 Base-Backbone interact. energy: 2.531 local terms energy: -234.510701 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -60.679 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -663.143027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.143027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.143027 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -208.680 Base-Backbone interact. energy: 0.350 local terms energy: -226.208233 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -676.504952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.504952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.504952 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -183.551 Base-Backbone interact. energy: 2.631 local terms energy: -236.949728 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -58.810 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -545.022531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022531 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.571 local terms energy: -195.743432 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.736 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -373.980080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980080 (E_RNA) where: Base-Base interactions energy: -196.405 where: short stacking energy: -88.177 Base-Backbone interact. energy: -1.869 local terms energy: -175.705868 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -330.709499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.709499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.709499 (E_RNA) where: Base-Base interactions energy: -160.360 where: short stacking energy: -97.328 Base-Backbone interact. energy: 1.083 local terms energy: -171.432226 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -11.802 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -206.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.666126 (E_RNA) where: Base-Base interactions energy: -78.626 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.682 local terms energy: -127.358141 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: 6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -842.820397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.820397 (E_RNA) where: Base-Base interactions energy: -550.748 where: short stacking energy: -254.356 Base-Backbone interact. energy: -0.145 local terms energy: -291.927471 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -79.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -836.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.858540 (E_RNA) where: Base-Base interactions energy: -561.282 where: short stacking energy: -246.680 Base-Backbone interact. energy: -1.650 local terms energy: -273.926783 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -39.735 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -809.136537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.136537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.136537 (E_RNA) where: Base-Base interactions energy: -559.221 where: short stacking energy: -228.731 Base-Backbone interact. energy: -2.947 local terms energy: -246.968537 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -64.160 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -708.733262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.733262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.733262 (E_RNA) where: Base-Base interactions energy: -469.949 where: short stacking energy: -191.742 Base-Backbone interact. energy: -0.184 local terms energy: -238.600191 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -54.231 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -711.461640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.461640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.461640 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -196.089 Base-Backbone interact. energy: -1.833 local terms energy: -225.610868 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -56.074 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -656.918207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.918207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.918207 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.636 local terms energy: -208.685150 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -547.112833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112833 (E_RNA) where: Base-Base interactions energy: -337.221 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.435 local terms energy: -209.457430 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -339.273831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273831 (E_RNA) where: Base-Base interactions energy: -186.896 where: short stacking energy: -87.838 Base-Backbone interact. energy: 4.795 local terms energy: -157.173071 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -11.010 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -290.697590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.697590 (E_RNA) where: Base-Base interactions energy: -134.283 where: short stacking energy: -77.677 Base-Backbone interact. energy: 4.916 local terms energy: -161.331011 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -10.517 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -202.567389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567389 (E_RNA) where: Base-Base interactions energy: -73.941 where: short stacking energy: -61.966 Base-Backbone interact. energy: -1.022 local terms energy: -127.605219 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: 3.137 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -830.036395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.036395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.036395 (E_RNA) where: Base-Base interactions energy: -549.823 where: short stacking energy: -245.939 Base-Backbone interact. energy: -0.887 local terms energy: -279.326338 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -78.060 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -847.708109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.708109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.708109 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -238.346 Base-Backbone interact. energy: 0.655 local terms energy: -279.360656 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -81.083 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -776.838674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.838674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.838674 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -215.784 Base-Backbone interact. energy: -1.256 local terms energy: -243.949630 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -724.184530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.184530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.184530 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -218.871 Base-Backbone interact. energy: -2.162 local terms energy: -238.956868 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -58.304 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -731.350216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.350216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.350216 (E_RNA) where: Base-Base interactions energy: -508.721 where: short stacking energy: -190.411 Base-Backbone interact. energy: -1.932 local terms energy: -220.697562 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -53.053 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: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -646.511229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.511229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.511229 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -212.057 Base-Backbone interact. energy: -0.386 local terms energy: -203.121946 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -55.396 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -526.625672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.625672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625672 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.300 local terms energy: -199.226409 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -32.835 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -379.852128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852128 (E_RNA) where: Base-Base interactions energy: -221.003 where: short stacking energy: -99.504 Base-Backbone interact. energy: 0.699 local terms energy: -159.547899 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -288.542813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542813 (E_RNA) where: Base-Base interactions energy: -138.945 where: short stacking energy: -74.029 Base-Backbone interact. energy: 0.730 local terms energy: -150.327066 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: 1.477 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -224.392554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.392554 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -77.295 Base-Backbone interact. energy: 0.603 local terms energy: -136.385632 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 2.313 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -848.957349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.957349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.957349 (E_RNA) where: Base-Base interactions energy: -584.165 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.073 local terms energy: -264.719027 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -78.509 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -844.601657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.601657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.601657 (E_RNA) where: Base-Base interactions energy: -575.525 where: short stacking energy: -239.416 Base-Backbone interact. energy: -0.017 local terms energy: -269.059743 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -74.130 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -757.134544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.134544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.134544 (E_RNA) where: Base-Base interactions energy: -510.339 where: short stacking energy: -213.659 Base-Backbone interact. energy: -1.820 local terms energy: -244.975735 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -39.706 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: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -725.460838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.460838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.460838 (E_RNA) where: Base-Base interactions energy: -485.534 where: short stacking energy: -211.076 Base-Backbone interact. energy: -0.661 local terms energy: -239.265419 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -678.757308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.757308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.757308 (E_RNA) where: Base-Base interactions energy: -460.615 where: short stacking energy: -203.159 Base-Backbone interact. energy: -1.375 local terms energy: -216.767107 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -566.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369921 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.885 local terms energy: -200.763866 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -536.001153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001153 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -165.338 Base-Backbone interact. energy: 3.174 local terms energy: -190.408185 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -30.669 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: 109 Temperature: 1.250000 Total energy: -397.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.318928 (E_RNA) where: Base-Base interactions energy: -213.624 where: short stacking energy: -118.141 Base-Backbone interact. energy: -1.008 local terms energy: -182.687234 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -15.662 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -214.417360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.417360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.417360 (E_RNA) where: Base-Base interactions energy: -82.469 where: short stacking energy: -54.299 Base-Backbone interact. energy: 2.573 local terms energy: -134.521218 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: 0.919 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -200.155760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.155760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.155760 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -54.809 Base-Backbone interact. energy: -0.844 local terms energy: -139.501858 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: 14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -847.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.216148 (E_RNA) where: Base-Base interactions energy: -560.345 where: short stacking energy: -254.394 Base-Backbone interact. energy: -0.038 local terms energy: -286.833497 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -844.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.665598 (E_RNA) where: Base-Base interactions energy: -567.100 where: short stacking energy: -246.222 Base-Backbone interact. energy: -1.093 local terms energy: -276.472460 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -83.381 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -760.412420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.412420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.412420 (E_RNA) where: Base-Base interactions energy: -503.729 where: short stacking energy: -219.063 Base-Backbone interact. energy: -1.200 local terms energy: -255.483822 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -707.332709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.332709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332709 (E_RNA) where: Base-Base interactions energy: -466.776 where: short stacking energy: -188.581 Base-Backbone interact. energy: -1.268 local terms energy: -239.289253 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -58.607 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -717.889802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.889802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.889802 (E_RNA) where: Base-Base interactions energy: -496.579 where: short stacking energy: -199.144 Base-Backbone interact. energy: -1.145 local terms energy: -220.166422 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -544.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638954 (E_RNA) where: Base-Base interactions energy: -340.286 where: short stacking energy: -163.820 Base-Backbone interact. energy: -1.046 local terms energy: -203.306458 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -30.346 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -416.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.982858 (E_RNA) where: Base-Base interactions energy: -258.664 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.701 local terms energy: -157.618216 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -449.850156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.850156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850156 (E_RNA) where: Base-Base interactions energy: -288.717 where: short stacking energy: -124.035 Base-Backbone interact. energy: -1.958 local terms energy: -159.175622 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -25.026 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -253.058089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.058089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.058089 (E_RNA) where: Base-Base interactions energy: -95.540 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.348 local terms energy: -157.170039 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -233.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.112888 (E_RNA) where: Base-Base interactions energy: -78.718 where: short stacking energy: -66.917 Base-Backbone interact. energy: -1.922 local terms energy: -152.472496 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -835.323064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.323064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.323064 (E_RNA) where: Base-Base interactions energy: -580.477 where: short stacking energy: -260.235 Base-Backbone interact. energy: -0.283 local terms energy: -254.563078 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -72.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -817.322150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.322150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.322150 (E_RNA) where: Base-Base interactions energy: -542.435 where: short stacking energy: -228.271 Base-Backbone interact. energy: -0.887 local terms energy: -274.000585 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -74.563 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -786.733982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.733982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.733982 (E_RNA) where: Base-Base interactions energy: -528.218 where: short stacking energy: -251.928 Base-Backbone interact. energy: 0.274 local terms energy: -258.789483 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -723.048181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.048181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.048181 (E_RNA) where: Base-Base interactions energy: -490.433 where: short stacking energy: -214.904 Base-Backbone interact. energy: -1.151 local terms energy: -231.464700 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -57.775 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -707.918370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.918370 (E_RNA) where: Base-Base interactions energy: -468.524 where: short stacking energy: -192.120 Base-Backbone interact. energy: 0.248 local terms energy: -239.643089 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -55.494 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -585.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113019 (E_RNA) where: Base-Base interactions energy: -364.216 where: short stacking energy: -179.701 Base-Backbone interact. energy: -1.294 local terms energy: -219.602940 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -405.276650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.276650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276650 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.293 local terms energy: -173.717917 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -411.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.593036 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -121.055 Base-Backbone interact. energy: 0.036 local terms energy: -177.190989 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -14.687 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -234.438088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.438088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438088 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -63.397 Base-Backbone interact. energy: -1.039 local terms energy: -152.130890 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -3.867 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -217.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.431880 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.210 local terms energy: -139.085717 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: 10.574 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: 112 Temperature: 0.900000 Total energy: -841.110444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.110444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.110444 (E_RNA) where: Base-Base interactions energy: -572.496 where: short stacking energy: -255.637 Base-Backbone interact. energy: -1.266 local terms energy: -267.348393 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -75.095 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -825.641761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.641761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.641761 (E_RNA) where: Base-Base interactions energy: -548.910 where: short stacking energy: -244.176 Base-Backbone interact. energy: -0.212 local terms energy: -276.519554 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -774.994904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.994904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.994904 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -228.334 Base-Backbone interact. energy: -0.565 local terms energy: -254.658827 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -37.936 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -726.725364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.725364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.725364 (E_RNA) where: Base-Base interactions energy: -488.556 where: short stacking energy: -222.761 Base-Backbone interact. energy: -0.899 local terms energy: -237.269516 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -61.688 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -710.121159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.121159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.121159 (E_RNA) where: Base-Base interactions energy: -501.115 where: short stacking energy: -206.920 Base-Backbone interact. energy: -1.092 local terms energy: -207.914469 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -568.560905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560905 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.794 local terms energy: -213.939822 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -430.712208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.712208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.712208 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.929 local terms energy: -171.512811 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -17.956 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -410.739104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.739104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739104 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -119.581 Base-Backbone interact. energy: 1.441 local terms energy: -174.870017 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -236.875378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.875378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875378 (E_RNA) where: Base-Base interactions energy: -96.326 where: short stacking energy: -66.838 Base-Backbone interact. energy: 3.313 local terms energy: -143.862083 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -231.017495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.017495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.017495 (E_RNA) where: Base-Base interactions energy: -84.948 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.365 local terms energy: -145.704106 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -862.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.714780 (E_RNA) where: Base-Base interactions energy: -597.941 where: short stacking energy: -259.348 Base-Backbone interact. energy: -1.809 local terms energy: -262.964016 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -79.921 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: 113 Temperature: 0.950000 Total energy: -836.898566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.898566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.898566 (E_RNA) where: Base-Base interactions energy: -565.464 where: short stacking energy: -248.927 Base-Backbone interact. energy: -0.618 local terms energy: -270.815856 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -78.642 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: 113 Temperature: 1.000000 Total energy: -781.996628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.996628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.996628 (E_RNA) where: Base-Base interactions energy: -520.288 where: short stacking energy: -221.438 Base-Backbone interact. energy: -2.332 local terms energy: -259.377108 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -67.040 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -706.344652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.344652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344652 (E_RNA) where: Base-Base interactions energy: -475.695 where: short stacking energy: -212.122 Base-Backbone interact. energy: -0.629 local terms energy: -230.021097 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -60.355 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -724.303793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.303793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.303793 (E_RNA) where: Base-Base interactions energy: -497.089 where: short stacking energy: -198.091 Base-Backbone interact. energy: -1.709 local terms energy: -225.505632 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -56.405 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -564.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284896 (E_RNA) where: Base-Base interactions energy: -349.904 where: short stacking energy: -165.331 Base-Backbone interact. energy: 0.545 local terms energy: -214.926083 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -44.055 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -435.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750664 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.078 local terms energy: -179.262874 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -19.862 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: 113 Temperature: 1.250000 Total energy: -369.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990936 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -101.504 Base-Backbone interact. energy: 2.464 local terms energy: -156.518495 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -240.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.809379 (E_RNA) where: Base-Base interactions energy: -93.136 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.809 local terms energy: -146.863815 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -8.749 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -213.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654877 (E_RNA) where: Base-Base interactions energy: -74.517 where: short stacking energy: -63.182 Base-Backbone interact. energy: -1.824 local terms energy: -137.313877 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -869.164758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.164758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.164758 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -235.005 Base-Backbone interact. energy: -1.194 local terms energy: -280.842289 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -824.580739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.580739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.580739 (E_RNA) where: Base-Base interactions energy: -561.483 where: short stacking energy: -234.607 Base-Backbone interact. energy: 0.083 local terms energy: -263.180817 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -783.009648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.009648 (E_RNA) where: Base-Base interactions energy: -530.903 where: short stacking energy: -221.912 Base-Backbone interact. energy: -2.434 local terms energy: -249.673085 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -688.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.722289 (E_RNA) where: Base-Base interactions energy: -460.208 where: short stacking energy: -206.056 Base-Backbone interact. energy: 1.842 local terms energy: -230.356342 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -57.796 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: 114 Temperature: 1.100000 Total energy: -723.685243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.685243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.685243 (E_RNA) where: Base-Base interactions energy: -508.331 where: short stacking energy: -208.147 Base-Backbone interact. energy: -1.198 local terms energy: -214.156270 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -51.001 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -574.106041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106041 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.663 local terms energy: -208.598349 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -452.398974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398974 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -118.108 Base-Backbone interact. energy: -1.161 local terms energy: -183.933162 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -20.049 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: 114 Temperature: 1.250000 Total energy: -401.681991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.681991 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -98.455 Base-Backbone interact. energy: 0.663 local terms energy: -181.059207 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -245.625514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.625514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625514 (E_RNA) where: Base-Base interactions energy: -99.309 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.464 local terms energy: -146.780885 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -3.214 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -205.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.529861 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.359 local terms energy: -131.953564 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -28.974 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -868.517904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.517904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.517904 (E_RNA) where: Base-Base interactions energy: -598.678 where: short stacking energy: -248.677 Base-Backbone interact. energy: -0.936 local terms energy: -268.904282 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -81.340 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -827.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.623188 (E_RNA) where: Base-Base interactions energy: -554.897 where: short stacking energy: -240.556 Base-Backbone interact. energy: -1.151 local terms energy: -271.574902 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -78.130 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -788.892147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.892147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.892147 (E_RNA) where: Base-Base interactions energy: -535.311 where: short stacking energy: -225.167 Base-Backbone interact. energy: -1.670 local terms energy: -251.911192 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -63.750 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -751.940321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.940321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.940321 (E_RNA) where: Base-Base interactions energy: -511.146 where: short stacking energy: -213.424 Base-Backbone interact. energy: -1.356 local terms energy: -239.438906 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -54.262 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -696.794990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.794990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.794990 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -201.434 Base-Backbone interact. energy: -0.464 local terms energy: -246.317847 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -59.617 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -577.585172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585172 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.799 local terms energy: -222.367225 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -44.754 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -457.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730117 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -128.822 Base-Backbone interact. energy: 0.363 local terms energy: -209.756700 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -31.031 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -403.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.565146 (E_RNA) where: Base-Base interactions energy: -225.931 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.244 local terms energy: -177.390136 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.518 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -280.064082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.064082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.064082 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.531 local terms energy: -146.094086 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -230.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320281 (E_RNA) where: Base-Base interactions energy: -92.723 where: short stacking energy: -70.887 Base-Backbone interact. energy: 1.561 local terms energy: -139.158718 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: 0.559 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: 116 Temperature: 0.900000 Total energy: -877.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.906751 (E_RNA) where: Base-Base interactions energy: -607.147 where: short stacking energy: -255.457 Base-Backbone interact. energy: -1.081 local terms energy: -269.677983 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -846.290082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.290082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.290082 (E_RNA) where: Base-Base interactions energy: -570.967 where: short stacking energy: -247.591 Base-Backbone interact. energy: -0.957 local terms energy: -274.366042 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -82.406 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: 116 Temperature: 1.000000 Total energy: -757.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.257809 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -228.892 Base-Backbone interact. energy: -2.077 local terms energy: -242.806078 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -70.948 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -742.477360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.477360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.477360 (E_RNA) where: Base-Base interactions energy: -508.644 where: short stacking energy: -200.501 Base-Backbone interact. energy: -1.680 local terms energy: -232.153258 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -58.138 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -692.032549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.032549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.032549 (E_RNA) where: Base-Base interactions energy: -464.156 where: short stacking energy: -204.656 Base-Backbone interact. energy: 0.135 local terms energy: -228.010803 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -60.269 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -579.520645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520645 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -178.509 Base-Backbone interact. energy: -1.504 local terms energy: -206.053131 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.434 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -454.248509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.248509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.248509 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -149.279 Base-Backbone interact. energy: -1.283 local terms energy: -180.101782 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -25.998 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: 116 Temperature: 1.250000 Total energy: -414.210907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.210907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.210907 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -106.106 Base-Backbone interact. energy: 0.549 local terms energy: -182.740666 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -13.357 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -228.172863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.172863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.172863 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -73.294 Base-Backbone interact. energy: -0.978 local terms energy: -114.217226 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 5.783 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -246.664766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.664766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.664766 (E_RNA) where: Base-Base interactions energy: -102.495 where: short stacking energy: -68.898 Base-Backbone interact. energy: -1.026 local terms energy: -143.143396 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: 7.200 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -872.705004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.705004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.705004 (E_RNA) where: Base-Base interactions energy: -590.461 where: short stacking energy: -249.507 Base-Backbone interact. energy: -2.144 local terms energy: -280.100164 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -82.724 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: 117 Temperature: 0.950000 Total energy: -831.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.692681 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -242.137 Base-Backbone interact. energy: -0.361 local terms energy: -266.870961 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -756.038371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.038371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.038371 (E_RNA) where: Base-Base interactions energy: -515.985 where: short stacking energy: -216.919 Base-Backbone interact. energy: -0.666 local terms energy: -239.387413 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -61.097 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -710.156440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.156440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.156440 (E_RNA) where: Base-Base interactions energy: -459.726 where: short stacking energy: -202.662 Base-Backbone interact. energy: -1.645 local terms energy: -248.784909 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -61.709 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -716.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.099763 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -199.280 Base-Backbone interact. energy: 0.505 local terms energy: -230.794042 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -571.670967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.670967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670967 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.160 local terms energy: -209.245148 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -454.045013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.045013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045013 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -148.601 Base-Backbone interact. energy: 0.153 local terms energy: -189.517644 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -23.774 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -387.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.240523 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -114.548 Base-Backbone interact. energy: 0.326 local terms energy: -175.286858 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -7.494 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -289.556228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.556228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556228 (E_RNA) where: Base-Base interactions energy: -134.525 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.536 local terms energy: -154.495093 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -203.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.781784 (E_RNA) where: Base-Base interactions energy: -75.066 where: short stacking energy: -53.981 Base-Backbone interact. energy: 2.201 local terms energy: -130.916403 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: 10.512 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -869.892756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.892756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.892756 (E_RNA) where: Base-Base interactions energy: -593.945 where: short stacking energy: -259.900 Base-Backbone interact. energy: -0.508 local terms energy: -275.439231 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -843.587962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.587962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.587962 (E_RNA) where: Base-Base interactions energy: -586.993 where: short stacking energy: -258.189 Base-Backbone interact. energy: -0.081 local terms energy: -256.513523 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -76.129 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -748.095899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.095899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.095899 (E_RNA) where: Base-Base interactions energy: -501.493 where: short stacking energy: -201.243 Base-Backbone interact. energy: 0.488 local terms energy: -247.090465 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -61.927 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -720.689957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.689957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.689957 (E_RNA) where: Base-Base interactions energy: -489.925 where: short stacking energy: -227.526 Base-Backbone interact. energy: -0.148 local terms energy: -230.617107 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -70.437 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -715.259881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.259881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.259881 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -209.179 Base-Backbone interact. energy: -0.814 local terms energy: -225.300372 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.647663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647663 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.781 local terms energy: -233.583441 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -45.631 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -444.803578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.803578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.803578 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.772 local terms energy: -180.997917 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -21.563 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -443.454224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.454224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.454224 (E_RNA) where: Base-Base interactions energy: -259.058 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.062 local terms energy: -184.334088 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -28.393 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -228.179879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.179879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.179879 (E_RNA) where: Base-Base interactions energy: -85.725 where: short stacking energy: -53.495 Base-Backbone interact. energy: -0.592 local terms energy: -141.863552 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: 10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -263.543730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.543730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.543730 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -80.130 Base-Backbone interact. energy: 3.343 local terms energy: -144.662922 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -873.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.242888 (E_RNA) where: Base-Base interactions energy: -600.175 where: short stacking energy: -257.794 Base-Backbone interact. energy: -1.581 local terms energy: -271.486946 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -81.823 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -819.982148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.982148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.982148 (E_RNA) where: Base-Base interactions energy: -553.846 where: short stacking energy: -240.452 Base-Backbone interact. energy: -1.392 local terms energy: -264.744645 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -778.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.671826 (E_RNA) where: Base-Base interactions energy: -513.965 where: short stacking energy: -218.053 Base-Backbone interact. energy: -1.374 local terms energy: -263.332028 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -731.465466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.465466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465466 (E_RNA) where: Base-Base interactions energy: -508.335 where: short stacking energy: -210.169 Base-Backbone interact. energy: -2.118 local terms energy: -221.012476 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -702.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.764439 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -201.732 Base-Backbone interact. energy: 1.593 local terms energy: -226.785533 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -584.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592313 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -158.433 Base-Backbone interact. energy: -1.601 local terms energy: -211.058222 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -42.935 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -448.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511275 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -136.726 Base-Backbone interact. energy: -2.700 local terms energy: -192.438057 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -22.551 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -369.323288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.323288 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -102.152 Base-Backbone interact. energy: 3.274 local terms energy: -158.470089 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -10.523 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -272.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.425014 (E_RNA) where: Base-Base interactions energy: -130.054 where: short stacking energy: -81.938 Base-Backbone interact. energy: 0.299 local terms energy: -142.669711 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -2.652 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -231.393704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.393704 (E_RNA) where: Base-Base interactions energy: -87.200 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.560 local terms energy: -143.634515 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -873.315648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.315648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.315648 (E_RNA) where: Base-Base interactions energy: -594.309 where: short stacking energy: -262.107 Base-Backbone interact. energy: -0.208 local terms energy: -278.799048 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -81.000 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -823.464686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.464686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.464686 (E_RNA) where: Base-Base interactions energy: -558.549 where: short stacking energy: -241.481 Base-Backbone interact. energy: -1.178 local terms energy: -263.738228 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -39.854 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -759.921500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.921500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.921500 (E_RNA) where: Base-Base interactions energy: -509.527 where: short stacking energy: -227.409 Base-Backbone interact. energy: -0.284 local terms energy: -250.110496 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -68.506 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -749.357865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.357865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.357865 (E_RNA) where: Base-Base interactions energy: -499.695 where: short stacking energy: -206.629 Base-Backbone interact. energy: -0.680 local terms energy: -248.982278 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -62.093 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -674.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.967074 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -193.505 Base-Backbone interact. energy: 1.104 local terms energy: -223.664521 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.102 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -570.275778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275778 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.923 local terms energy: -201.372603 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -35.791 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -410.049730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.049730 (E_RNA) where: Base-Base interactions energy: -219.139 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.847 local terms energy: -190.063674 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -354.456171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.456171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.456171 (E_RNA) where: Base-Base interactions energy: -208.683 where: short stacking energy: -112.534 Base-Backbone interact. energy: 2.857 local terms energy: -148.629642 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -294.075125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.075125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.075125 (E_RNA) where: Base-Base interactions energy: -137.920 where: short stacking energy: -82.701 Base-Backbone interact. energy: 0.771 local terms energy: -156.926349 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -9.278 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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -203.292747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.292747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.292747 (E_RNA) where: Base-Base interactions energy: -82.411 where: short stacking energy: -68.877 Base-Backbone interact. energy: 1.984 local terms energy: -122.866489 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -886.026208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.026208 (E_RNA) where: Base-Base interactions energy: -596.568 where: short stacking energy: -262.100 Base-Backbone interact. energy: -1.855 local terms energy: -287.603360 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -81.866 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: 121 Temperature: 0.950000 Total energy: -834.094190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.094190 (E_RNA) where: Base-Base interactions energy: -561.993 where: short stacking energy: -250.083 Base-Backbone interact. energy: -0.012 local terms energy: -272.089281 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -84.353 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -738.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.099827 (E_RNA) where: Base-Base interactions energy: -467.048 where: short stacking energy: -204.218 Base-Backbone interact. energy: -1.443 local terms energy: -269.609165 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -72.758 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: 121 Temperature: 1.050000 Total energy: -733.622583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.622583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.622583 (E_RNA) where: Base-Base interactions energy: -493.864 where: short stacking energy: -209.900 Base-Backbone interact. energy: -0.707 local terms energy: -239.051373 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -56.440 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -649.775820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.775820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.775820 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -193.460 Base-Backbone interact. energy: -0.282 local terms energy: -231.337812 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -600.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433200 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.342 local terms energy: -226.472572 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -413.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.050980 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.884 local terms energy: -175.343377 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -382.067611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.067611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.067611 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -106.815 Base-Backbone interact. energy: -1.994 local terms energy: -166.028452 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -234.483932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483932 (E_RNA) where: Base-Base interactions energy: -84.546 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.229 local terms energy: -149.708551 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -3.147 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -241.035176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.035176 (E_RNA) where: Base-Base interactions energy: -103.270 where: short stacking energy: -60.418 Base-Backbone interact. energy: 1.729 local terms energy: -139.494192 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: 4.032 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -882.891980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.891980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.891980 (E_RNA) where: Base-Base interactions energy: -597.508 where: short stacking energy: -258.801 Base-Backbone interact. energy: -0.344 local terms energy: -285.039923 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -83.243 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: 122 Temperature: 0.950000 Total energy: -830.934374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.934374 (E_RNA) where: Base-Base interactions energy: -554.603 where: short stacking energy: -245.402 Base-Backbone interact. energy: -1.401 local terms energy: -274.930419 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -81.569 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -764.183826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.183826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.183826 (E_RNA) where: Base-Base interactions energy: -529.392 where: short stacking energy: -211.859 Base-Backbone interact. energy: 0.661 local terms energy: -235.451972 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -55.002 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -723.711561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711561 (E_RNA) where: Base-Base interactions energy: -494.663 where: short stacking energy: -208.291 Base-Backbone interact. energy: 2.387 local terms energy: -231.435669 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -699.480086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.480086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.480086 (E_RNA) where: Base-Base interactions energy: -466.506 where: short stacking energy: -196.776 Base-Backbone interact. energy: -0.855 local terms energy: -232.119544 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -571.821413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821413 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.644 local terms energy: -214.768700 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -40.943 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -413.160470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.160470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.160470 (E_RNA) where: Base-Base interactions energy: -215.253 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.264 local terms energy: -197.644015 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -405.989345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989345 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.438 local terms energy: -183.969002 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -20.921 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -227.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050954 (E_RNA) where: Base-Base interactions energy: -79.555 where: short stacking energy: -71.876 Base-Backbone interact. energy: 0.001 local terms energy: -147.497128 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -239.135815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.135815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.135815 (E_RNA) where: Base-Base interactions energy: -75.972 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.005 local terms energy: -163.158024 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -864.285403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.285403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.285403 (E_RNA) where: Base-Base interactions energy: -588.055 where: short stacking energy: -254.583 Base-Backbone interact. energy: -0.674 local terms energy: -275.555729 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -79.816 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -834.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.489786 (E_RNA) where: Base-Base interactions energy: -563.382 where: short stacking energy: -248.487 Base-Backbone interact. energy: -0.366 local terms energy: -270.741013 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -75.179 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -788.674668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.674668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.674668 (E_RNA) where: Base-Base interactions energy: -541.929 where: short stacking energy: -233.728 Base-Backbone interact. energy: -2.140 local terms energy: -244.605458 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -70.928 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -751.960190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.960190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.960190 (E_RNA) where: Base-Base interactions energy: -496.743 where: short stacking energy: -215.668 Base-Backbone interact. energy: 0.859 local terms energy: -256.076388 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -71.464 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -674.675707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675707 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -198.823 Base-Backbone interact. energy: -1.061 local terms energy: -229.791015 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -541.449688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449688 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -142.907 Base-Backbone interact. energy: 0.600 local terms energy: -208.816304 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -27.877 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: 123 Temperature: 1.200000 Total energy: -365.116410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116410 (E_RNA) where: Base-Base interactions energy: -189.315 where: short stacking energy: -91.051 Base-Backbone interact. energy: -0.822 local terms energy: -174.979744 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -350.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619476 (E_RNA) where: Base-Base interactions energy: -188.531 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.462 local terms energy: -161.626438 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -8.850 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -227.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508603 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -63.734 Base-Backbone interact. energy: 4.058 local terms energy: -147.876291 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -227.005122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.005122 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.928 local terms energy: -132.656472 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -842.793040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.793040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.793040 (E_RNA) where: Base-Base interactions energy: -565.425 where: short stacking energy: -238.917 Base-Backbone interact. energy: 0.336 local terms energy: -277.703635 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -73.253 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -824.842188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.842188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.842188 (E_RNA) where: Base-Base interactions energy: -563.778 where: short stacking energy: -244.792 Base-Backbone interact. energy: -0.756 local terms energy: -260.307362 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -77.250 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -757.548912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.548912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548912 (E_RNA) where: Base-Base interactions energy: -510.701 where: short stacking energy: -218.302 Base-Backbone interact. energy: 3.682 local terms energy: -250.530675 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -72.208 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -752.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.399724 (E_RNA) where: Base-Base interactions energy: -507.630 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.290 local terms energy: -244.479396 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -688.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.301400 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -202.342 Base-Backbone interact. energy: -2.010 local terms energy: -234.192610 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -63.979 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -616.967548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.967548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.967548 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -192.602 Base-Backbone interact. energy: -0.289 local terms energy: -215.963339 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -52.210 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: 124 Temperature: 1.200000 Total energy: -398.254171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.254171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.254171 (E_RNA) where: Base-Base interactions energy: -221.128 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.674 local terms energy: -176.451998 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -416.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809406 (E_RNA) where: Base-Base interactions energy: -242.086 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.816 local terms energy: -173.906617 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -292.610271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.610271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.610271 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -63.813 Base-Backbone interact. energy: -1.269 local terms energy: -155.397075 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -228.416220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.416220 (E_RNA) where: Base-Base interactions energy: -96.364 where: short stacking energy: -65.429 Base-Backbone interact. energy: 0.191 local terms energy: -132.243865 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -836.183205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.183205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.183205 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -261.792 Base-Backbone interact. energy: -0.598 local terms energy: -275.173179 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -82.590 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: 125 Temperature: 0.950000 Total energy: -790.624579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.624579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.624579 (E_RNA) where: Base-Base interactions energy: -524.412 where: short stacking energy: -241.479 Base-Backbone interact. energy: -1.027 local terms energy: -265.185289 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -836.739523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.739523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.739523 (E_RNA) where: Base-Base interactions energy: -582.345 where: short stacking energy: -240.333 Base-Backbone interact. energy: -1.067 local terms energy: -253.327574 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -76.318 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -746.846345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846345 (E_RNA) where: Base-Base interactions energy: -519.869 where: short stacking energy: -208.822 Base-Backbone interact. energy: -1.231 local terms energy: -225.745849 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -62.536 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -675.589033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.589033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.589033 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -206.363 Base-Backbone interact. energy: -0.918 local terms energy: -236.159478 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -60.312 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -594.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054272 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -189.663 Base-Backbone interact. energy: 4.010 local terms energy: -207.837524 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -402.042108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.042108 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.795 local terms energy: -171.486184 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -379.637234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.637234 (E_RNA) where: Base-Base interactions energy: -211.432 where: short stacking energy: -96.511 Base-Backbone interact. energy: 2.717 local terms energy: -170.921914 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -18.315 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -272.853440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.853440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.853440 (E_RNA) where: Base-Base interactions energy: -132.436 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.793 local terms energy: -139.623835 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -8.410 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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -215.574153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.574153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.574153 (E_RNA) where: Base-Base interactions energy: -89.110 where: short stacking energy: -53.593 Base-Backbone interact. energy: 3.905 local terms energy: -130.369067 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -15.870 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -842.479810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.479810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479810 (E_RNA) where: Base-Base interactions energy: -564.097 where: short stacking energy: -254.560 Base-Backbone interact. energy: 0.169 local terms energy: -278.552726 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -82.421 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: 126 Temperature: 0.950000 Total energy: -817.664643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.664643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.664643 (E_RNA) where: Base-Base interactions energy: -552.951 where: short stacking energy: -232.351 Base-Backbone interact. energy: 0.179 local terms energy: -264.892024 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -828.618930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.618930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.618930 (E_RNA) where: Base-Base interactions energy: -557.335 where: short stacking energy: -231.346 Base-Backbone interact. energy: -0.510 local terms energy: -270.773596 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -78.341 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -758.841031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.841031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.841031 (E_RNA) where: Base-Base interactions energy: -534.934 where: short stacking energy: -205.051 Base-Backbone interact. energy: -1.268 local terms energy: -222.638658 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -33.831 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -669.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.959401 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -209.838 Base-Backbone interact. energy: 0.593 local terms energy: -235.645589 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -60.041 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -618.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.222980 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -175.246 Base-Backbone interact. energy: 2.227 local terms energy: -213.659783 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -386.926844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.926844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.926844 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.582 local terms energy: -180.955726 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -332.234699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.234699 (E_RNA) where: Base-Base interactions energy: -164.055 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.315 local terms energy: -167.864477 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -25.780 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -222.675936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.675936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.675936 (E_RNA) where: Base-Base interactions energy: -83.877 where: short stacking energy: -64.196 Base-Backbone interact. energy: 0.135 local terms energy: -138.934046 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -207.858025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.858025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.858025 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.847 local terms energy: -135.223902 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: 14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -825.976702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.976702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.976702 (E_RNA) where: Base-Base interactions energy: -550.597 where: short stacking energy: -246.185 Base-Backbone interact. energy: -2.501 local terms energy: -272.877953 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -825.970243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.970243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.970243 (E_RNA) where: Base-Base interactions energy: -570.242 where: short stacking energy: -226.587 Base-Backbone interact. energy: 0.205 local terms energy: -255.932518 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -768.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.691001 (E_RNA) where: Base-Base interactions energy: -519.585 where: short stacking energy: -232.373 Base-Backbone interact. energy: -2.632 local terms energy: -246.473551 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -75.927 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -781.550382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.550382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.550382 (E_RNA) where: Base-Base interactions energy: -535.573 where: short stacking energy: -221.483 Base-Backbone interact. energy: -1.400 local terms energy: -244.577565 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -672.671832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.671832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.671832 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -186.759 Base-Backbone interact. energy: 2.588 local terms energy: -231.014857 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -600.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763593 (E_RNA) where: Base-Base interactions energy: -392.326 where: short stacking energy: -174.536 Base-Backbone interact. energy: 2.930 local terms energy: -211.367567 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -22.494 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -391.598557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.598557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.598557 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.708 local terms energy: -175.555573 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -299.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.392541 (E_RNA) where: Base-Base interactions energy: -133.859 where: short stacking energy: -74.170 Base-Backbone interact. energy: -1.551 local terms energy: -163.983142 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -9.078 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -230.079391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.079391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.079391 (E_RNA) where: Base-Base interactions energy: -89.201 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.843 local terms energy: -140.035330 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -215.270724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270724 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -50.290 Base-Backbone interact. energy: 0.086 local terms energy: -160.539656 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -858.544352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.544352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.544352 (E_RNA) where: Base-Base interactions energy: -588.097 where: short stacking energy: -239.897 Base-Backbone interact. energy: -0.689 local terms energy: -269.758583 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -827.507843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.507843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.507843 (E_RNA) where: Base-Base interactions energy: -554.924 where: short stacking energy: -245.077 Base-Backbone interact. energy: -0.181 local terms energy: -272.403386 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -778.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852767 (E_RNA) where: Base-Base interactions energy: -523.297 where: short stacking energy: -222.991 Base-Backbone interact. energy: -1.885 local terms energy: -253.670849 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -766.856653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.856653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.856653 (E_RNA) where: Base-Base interactions energy: -503.815 where: short stacking energy: -221.388 Base-Backbone interact. energy: -1.311 local terms energy: -261.730413 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -672.998725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.998725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.998725 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -201.544 Base-Backbone interact. energy: 4.752 local terms energy: -237.817604 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -621.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.121677 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -183.481 Base-Backbone interact. energy: 5.196 local terms energy: -242.418090 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -51.246 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -388.694368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.694368 (E_RNA) where: Base-Base interactions energy: -205.020 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.843 local terms energy: -182.831706 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -17.483 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -374.461088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.461088 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -103.598 Base-Backbone interact. energy: -1.499 local terms energy: -164.495332 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -15.022 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -215.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.811274 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -56.711 Base-Backbone interact. energy: 3.294 local terms energy: -147.771036 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -218.481674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.481674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.481674 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -58.371 Base-Backbone interact. energy: 1.636 local terms energy: -147.697580 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: 10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -862.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.791515 (E_RNA) where: Base-Base interactions energy: -583.096 where: short stacking energy: -252.481 Base-Backbone interact. energy: 0.211 local terms energy: -279.906589 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -77.475 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -805.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.616951 (E_RNA) where: Base-Base interactions energy: -543.226 where: short stacking energy: -228.270 Base-Backbone interact. energy: -1.545 local terms energy: -260.846228 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -32.755 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -814.098232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.098232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.098232 (E_RNA) where: Base-Base interactions energy: -545.584 where: short stacking energy: -239.424 Base-Backbone interact. energy: -0.087 local terms energy: -268.427075 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -75.128 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: 129 Temperature: 1.050000 Total energy: -769.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.270750 (E_RNA) where: Base-Base interactions energy: -518.024 where: short stacking energy: -213.375 Base-Backbone interact. energy: -1.997 local terms energy: -249.249355 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -669.478787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.478787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.478787 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -201.708 Base-Backbone interact. energy: 0.508 local terms energy: -232.410913 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -54.016 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -640.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.078745 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -189.714 Base-Backbone interact. energy: 1.406 local terms energy: -223.315205 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -405.486820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.486820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.486820 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -113.402 Base-Backbone interact. energy: -1.559 local terms energy: -183.790111 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -15.063 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -366.188510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.188510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188510 (E_RNA) where: Base-Base interactions energy: -207.938 where: short stacking energy: -103.693 Base-Backbone interact. energy: -2.496 local terms energy: -155.755031 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -221.838150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838150 (E_RNA) where: Base-Base interactions energy: -76.260 where: short stacking energy: -68.335 Base-Backbone interact. energy: -1.127 local terms energy: -144.450863 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -210.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470561 (E_RNA) where: Base-Base interactions energy: -53.288 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.616 local terms energy: -156.566095 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: 2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -814.237182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.237182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.237182 (E_RNA) where: Base-Base interactions energy: -529.690 where: short stacking energy: -241.940 Base-Backbone interact. energy: -2.178 local terms energy: -282.369195 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -78.201 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -847.278622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.278622 (E_RNA) where: Base-Base interactions energy: -583.357 where: short stacking energy: -242.353 Base-Backbone interact. energy: -1.220 local terms energy: -262.701244 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.702 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -808.696159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.696159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.696159 (E_RNA) where: Base-Base interactions energy: -546.739 where: short stacking energy: -246.206 Base-Backbone interact. energy: -0.904 local terms energy: -261.053188 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -73.271 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -781.341462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.341462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.341462 (E_RNA) where: Base-Base interactions energy: -520.253 where: short stacking energy: -227.311 Base-Backbone interact. energy: -1.046 local terms energy: -260.042659 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -71.805 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -670.052234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.052234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.052234 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -193.292 Base-Backbone interact. energy: -1.166 local terms energy: -239.642253 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -651.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.481428 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -197.311 Base-Backbone interact. energy: 2.596 local terms energy: -226.446204 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -52.957 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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -431.868152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.868152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.868152 (E_RNA) where: Base-Base interactions energy: -250.545 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.127 local terms energy: -181.196143 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -413.820065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.820065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.820065 (E_RNA) where: Base-Base interactions energy: -229.832 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.547 local terms energy: -183.441177 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -244.154767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.154767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.154767 (E_RNA) where: Base-Base interactions energy: -108.313 where: short stacking energy: -88.420 Base-Backbone interact. energy: 1.571 local terms energy: -137.413237 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -228.101147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.101147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.101147 (E_RNA) where: Base-Base interactions energy: -92.296 where: short stacking energy: -73.550 Base-Backbone interact. energy: -0.508 local terms energy: -135.297233 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: 3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -812.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.329521 (E_RNA) where: Base-Base interactions energy: -542.836 where: short stacking energy: -252.358 Base-Backbone interact. energy: 0.296 local terms energy: -269.788886 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -73.761 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -865.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.038214 (E_RNA) where: Base-Base interactions energy: -609.271 where: short stacking energy: -238.908 Base-Backbone interact. energy: -1.373 local terms energy: -254.393737 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -793.499944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.499944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.499944 (E_RNA) where: Base-Base interactions energy: -545.524 where: short stacking energy: -237.972 Base-Backbone interact. energy: -2.101 local terms energy: -245.875200 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -72.728 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -771.360395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.360395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.360395 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -219.272 Base-Backbone interact. energy: -1.895 local terms energy: -246.027591 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -710.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.056215 (E_RNA) where: Base-Base interactions energy: -463.960 where: short stacking energy: -227.605 Base-Backbone interact. energy: -3.387 local terms energy: -242.708664 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -72.429 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -649.960631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.960631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.960631 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -184.158 Base-Backbone interact. energy: -1.136 local terms energy: -214.240517 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -496.558086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.558086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558086 (E_RNA) where: Base-Base interactions energy: -297.990 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.595 local terms energy: -197.973322 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -402.961774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.961774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.961774 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.710 local terms energy: -174.625583 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -18.452 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -222.261691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.261691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.261691 (E_RNA) where: Base-Base interactions energy: -62.904 where: short stacking energy: -62.904 Base-Backbone interact. energy: -0.687 local terms energy: -158.670388 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -6.975 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: 131 Temperature: 1.350000 Total energy: -224.629944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.629944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.629944 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -62.656 Base-Backbone interact. energy: 0.282 local terms energy: -156.010347 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -848.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.211212 (E_RNA) where: Base-Base interactions energy: -574.716 where: short stacking energy: -245.389 Base-Backbone interact. energy: -1.553 local terms energy: -271.942362 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -38.822 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -800.078884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.078884 (E_RNA) where: Base-Base interactions energy: -541.688 where: short stacking energy: -250.980 Base-Backbone interact. energy: -0.945 local terms energy: -257.445552 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -77.755 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: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -803.631744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.631744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.631744 (E_RNA) where: Base-Base interactions energy: -533.276 where: short stacking energy: -239.620 Base-Backbone interact. energy: -0.152 local terms energy: -270.203618 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -70.546 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: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -776.198255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.198255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.198255 (E_RNA) where: Base-Base interactions energy: -529.341 where: short stacking energy: -227.569 Base-Backbone interact. energy: -1.814 local terms energy: -245.043155 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -63.837 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -675.707136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.707136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.707136 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -211.248 Base-Backbone interact. energy: -1.014 local terms energy: -228.870551 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -604.939731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939731 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.153 local terms energy: -234.491690 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -50.221 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: 132 Temperature: 1.200000 Total energy: -481.245809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.245809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.245809 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -126.957 Base-Backbone interact. energy: 0.746 local terms energy: -188.067706 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -23.174 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -478.601063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.601063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601063 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.920 local terms energy: -174.445602 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -225.894701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.894701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894701 (E_RNA) where: Base-Base interactions energy: -65.430 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.263 local terms energy: -160.201462 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -226.630445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.630445 (E_RNA) where: Base-Base interactions energy: -64.403 where: short stacking energy: -62.208 Base-Backbone interact. energy: -1.218 local terms energy: -161.010147 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: 4.780 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -869.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.435430 (E_RNA) where: Base-Base interactions energy: -598.095 where: short stacking energy: -238.869 Base-Backbone interact. energy: -0.442 local terms energy: -270.898149 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -82.285 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -821.350752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.350752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.350752 (E_RNA) where: Base-Base interactions energy: -546.771 where: short stacking energy: -243.856 Base-Backbone interact. energy: 0.124 local terms energy: -274.703565 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -792.707120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707120 (E_RNA) where: Base-Base interactions energy: -531.272 where: short stacking energy: -237.394 Base-Backbone interact. energy: -1.746 local terms energy: -259.688924 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -73.023 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -791.388089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.388089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.388089 (E_RNA) where: Base-Base interactions energy: -539.137 where: short stacking energy: -245.246 Base-Backbone interact. energy: -0.868 local terms energy: -251.382503 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -72.605 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: 133 Temperature: 1.100000 Total energy: -669.938475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.938475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938475 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -200.526 Base-Backbone interact. energy: -1.199 local terms energy: -218.168034 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -57.000 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -610.180455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.180455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.180455 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -177.937 Base-Backbone interact. energy: 0.355 local terms energy: -217.710793 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -495.492496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.492496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492496 (E_RNA) where: Base-Base interactions energy: -308.576 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.318 local terms energy: -186.598562 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -468.661811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661811 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -135.394 Base-Backbone interact. energy: -1.377 local terms energy: -190.668200 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -215.402277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.402277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.402277 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -65.286 Base-Backbone interact. energy: 1.127 local terms energy: -145.558710 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: 6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -229.747269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747269 (E_RNA) where: Base-Base interactions energy: -105.953 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.336 local terms energy: -123.458931 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: 8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -869.831799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.831799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.831799 (E_RNA) where: Base-Base interactions energy: -596.534 where: short stacking energy: -253.141 Base-Backbone interact. energy: -0.798 local terms energy: -272.500038 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -81.369 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -827.665597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.665597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.665597 (E_RNA) where: Base-Base interactions energy: -545.016 where: short stacking energy: -232.027 Base-Backbone interact. energy: -1.613 local terms energy: -281.037198 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -77.576 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -784.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.507454 (E_RNA) where: Base-Base interactions energy: -541.035 where: short stacking energy: -250.597 Base-Backbone interact. energy: -1.317 local terms energy: -242.155147 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -66.227 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: 134 Temperature: 1.050000 Total energy: -775.538714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.538714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.538714 (E_RNA) where: Base-Base interactions energy: -507.437 where: short stacking energy: -218.398 Base-Backbone interact. energy: -0.770 local terms energy: -267.332350 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -78.190 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -632.516357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.516357 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -201.505 Base-Backbone interact. energy: -0.354 local terms energy: -227.301515 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -53.615 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -637.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.121891 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -201.083 Base-Backbone interact. energy: -0.297 local terms energy: -214.984745 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -500.913154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.913154 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.075 local terms energy: -179.191149 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -478.473646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473646 (E_RNA) where: Base-Base interactions energy: -301.408 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.310 local terms energy: -176.755676 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -212.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.329195 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -49.645 Base-Backbone interact. energy: -1.720 local terms energy: -137.084564 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: 13.326 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -204.191242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.191242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.191242 (E_RNA) where: Base-Base interactions energy: -71.591 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.882 local terms energy: -131.718343 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: 10.446 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -862.814286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.814286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.814286 (E_RNA) where: Base-Base interactions energy: -588.778 where: short stacking energy: -242.513 Base-Backbone interact. energy: -0.681 local terms energy: -273.355983 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -78.539 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -813.379033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.379033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.379033 (E_RNA) where: Base-Base interactions energy: -551.440 where: short stacking energy: -251.032 Base-Backbone interact. energy: -0.332 local terms energy: -261.607415 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -814.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.185435 (E_RNA) where: Base-Base interactions energy: -561.428 where: short stacking energy: -234.422 Base-Backbone interact. energy: -0.655 local terms energy: -252.102981 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -68.305 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -753.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.126691 (E_RNA) where: Base-Base interactions energy: -497.783 where: short stacking energy: -215.490 Base-Backbone interact. energy: -0.869 local terms energy: -254.475109 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -656.592315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.592315 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -222.114 Base-Backbone interact. energy: 0.255 local terms energy: -220.850695 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -614.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.302000 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -164.184 Base-Backbone interact. energy: -1.091 local terms energy: -225.924131 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -37.770 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -521.452053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.452053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452053 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.797 local terms energy: -196.498375 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -28.770 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -456.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.788585 (E_RNA) where: Base-Base interactions energy: -254.201 where: short stacking energy: -114.954 Base-Backbone interact. energy: 2.523 local terms energy: -205.110637 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -32.898 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -240.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585426 (E_RNA) where: Base-Base interactions energy: -81.169 where: short stacking energy: -70.457 Base-Backbone interact. energy: -0.463 local terms energy: -158.953623 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -240.245590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.245590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.245590 (E_RNA) where: Base-Base interactions energy: -79.291 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.319 local terms energy: -160.635117 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -2.876 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -860.357498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.357498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.357498 (E_RNA) where: Base-Base interactions energy: -580.388 where: short stacking energy: -253.096 Base-Backbone interact. energy: -0.910 local terms energy: -279.059353 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -76.180 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: 136 Temperature: 0.950000 Total energy: -803.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.821034 (E_RNA) where: Base-Base interactions energy: -549.920 where: short stacking energy: -237.133 Base-Backbone interact. energy: -1.790 local terms energy: -252.111788 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -72.729 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -794.916390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.916390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.916390 (E_RNA) where: Base-Base interactions energy: -535.552 where: short stacking energy: -224.663 Base-Backbone interact. energy: -3.964 local terms energy: -255.400368 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -36.805 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -774.175782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.175782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175782 (E_RNA) where: Base-Base interactions energy: -526.879 where: short stacking energy: -217.683 Base-Backbone interact. energy: -1.047 local terms energy: -246.250174 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -68.656 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: 136 Temperature: 1.100000 Total energy: -648.772880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.772880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.772880 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.310 local terms energy: -216.326603 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -59.503 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: 136 Temperature: 1.150000 Total energy: -620.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.799074 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.077 local terms energy: -218.931549 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -473.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.539105 (E_RNA) where: Base-Base interactions energy: -285.844 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.404 local terms energy: -187.291251 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -470.350263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.350263 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.530 local terms energy: -209.310624 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -32.684 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: 136 Temperature: 1.300000 Total energy: -228.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.070071 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -72.043 Base-Backbone interact. energy: 6.162 local terms energy: -144.152833 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -6.200 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -251.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.288216 (E_RNA) where: Base-Base interactions energy: -113.169 where: short stacking energy: -81.263 Base-Backbone interact. energy: 0.823 local terms energy: -138.942515 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -867.245517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.245517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.245517 (E_RNA) where: Base-Base interactions energy: -573.302 where: short stacking energy: -254.154 Base-Backbone interact. energy: -2.342 local terms energy: -291.601205 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -84.225 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: 137 Temperature: 0.950000 Total energy: -817.760756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.760756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.760756 (E_RNA) where: Base-Base interactions energy: -538.161 where: short stacking energy: -235.077 Base-Backbone interact. energy: -0.278 local terms energy: -279.321624 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -81.896 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -780.680510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.680510 (E_RNA) where: Base-Base interactions energy: -523.512 where: short stacking energy: -215.805 Base-Backbone interact. energy: -2.835 local terms energy: -254.334142 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -786.348765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.348765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.348765 (E_RNA) where: Base-Base interactions energy: -528.776 where: short stacking energy: -224.794 Base-Backbone interact. energy: -1.069 local terms energy: -256.503895 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -618.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.443535 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.430 local terms energy: -226.769207 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -635.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.358540 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.298 local terms energy: -224.441705 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -56.815 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: 137 Temperature: 1.200000 Total energy: -550.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019663 (E_RNA) where: Base-Base interactions energy: -342.593 where: short stacking energy: -147.978 Base-Backbone interact. energy: -2.115 local terms energy: -205.311473 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -472.827429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.827429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827429 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -145.972 Base-Backbone interact. energy: 0.141 local terms energy: -178.493671 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -28.678 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -242.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.120072 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -59.625 Base-Backbone interact. energy: 3.772 local terms energy: -148.957049 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: 12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -216.134585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.134585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.134585 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -60.366 Base-Backbone interact. energy: 0.437 local terms energy: -148.159661 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -7.468 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -853.765072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.765072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.765072 (E_RNA) where: Base-Base interactions energy: -574.986 where: short stacking energy: -246.783 Base-Backbone interact. energy: -1.924 local terms energy: -276.855343 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -35.132 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -813.739385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.739385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.739385 (E_RNA) where: Base-Base interactions energy: -545.472 where: short stacking energy: -240.159 Base-Backbone interact. energy: -1.110 local terms energy: -267.157323 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -75.726 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -813.016837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.016837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.016837 (E_RNA) where: Base-Base interactions energy: -559.795 where: short stacking energy: -228.013 Base-Backbone interact. energy: -2.535 local terms energy: -250.687189 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -63.022 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -781.814771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.814771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.814771 (E_RNA) where: Base-Base interactions energy: -529.507 where: short stacking energy: -223.003 Base-Backbone interact. energy: -2.130 local terms energy: -250.177389 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -66.106 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -646.773276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.773276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.773276 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -201.045 Base-Backbone interact. energy: 0.957 local terms energy: -211.618391 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -603.732807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732807 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.526 local terms energy: -216.497901 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -603.454816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.454816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454816 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.762 local terms energy: -210.897551 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -44.658 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -483.158225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.158225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.158225 (E_RNA) where: Base-Base interactions energy: -299.801 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.159 local terms energy: -183.198831 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -249.278529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.278529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.278529 (E_RNA) where: Base-Base interactions energy: -96.550 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.323 local terms energy: -152.405575 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -226.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.375429 (E_RNA) where: Base-Base interactions energy: -89.572 where: short stacking energy: -61.197 Base-Backbone interact. energy: 0.864 local terms energy: -137.667200 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -856.063512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.063512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.063512 (E_RNA) where: Base-Base interactions energy: -575.218 where: short stacking energy: -252.242 Base-Backbone interact. energy: -1.383 local terms energy: -279.462397 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -77.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -842.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.079234 (E_RNA) where: Base-Base interactions energy: -559.014 where: short stacking energy: -255.322 Base-Backbone interact. energy: 0.444 local terms energy: -283.508423 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -83.797 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -776.511394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511394 (E_RNA) where: Base-Base interactions energy: -525.960 where: short stacking energy: -214.214 Base-Backbone interact. energy: 1.581 local terms energy: -252.132695 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -58.895 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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -749.816128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.816128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.816128 (E_RNA) where: Base-Base interactions energy: -488.170 where: short stacking energy: -222.007 Base-Backbone interact. energy: -0.839 local terms energy: -260.807389 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -71.171 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -670.204592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.204592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.204592 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -189.687 Base-Backbone interact. energy: 0.250 local terms energy: -223.303616 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -58.294 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -629.408769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.408769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408769 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -193.826 Base-Backbone interact. energy: -1.997 local terms energy: -225.038046 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -49.058 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: 139 Temperature: 1.200000 Total energy: -580.692430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692430 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -181.449 Base-Backbone interact. energy: 1.179 local terms energy: -215.082303 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.909 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -461.309740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309740 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -142.326 Base-Backbone interact. energy: 1.996 local terms energy: -196.273234 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -31.557 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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -231.892833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.892833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.892833 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -51.813 Base-Backbone interact. energy: -2.270 local terms energy: -130.793187 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 7.309 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -200.138014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.138014 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -49.902 Base-Backbone interact. energy: -2.055 local terms energy: -131.604216 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: 11.670 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -841.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.644376 (E_RNA) where: Base-Base interactions energy: -561.909 where: short stacking energy: -254.956 Base-Backbone interact. energy: -1.041 local terms energy: -278.694579 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -835.778179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.778179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.778179 (E_RNA) where: Base-Base interactions energy: -575.711 where: short stacking energy: -243.728 Base-Backbone interact. energy: -0.423 local terms energy: -259.644647 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -815.033133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.033133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.033133 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -229.754 Base-Backbone interact. energy: -1.570 local terms energy: -267.390314 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -74.643 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -772.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.523950 (E_RNA) where: Base-Base interactions energy: -522.483 where: short stacking energy: -219.737 Base-Backbone interact. energy: -1.563 local terms energy: -248.477357 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -72.246 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -711.600169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.600169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.600169 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -201.803 Base-Backbone interact. energy: -0.668 local terms energy: -257.009802 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -647.744240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.744240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.744240 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -197.942 Base-Backbone interact. energy: 0.412 local terms energy: -222.554144 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -59.676 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -549.808834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808834 (E_RNA) where: Base-Base interactions energy: -346.510 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.772 local terms energy: -202.526308 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.137 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -431.366038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366038 (E_RNA) where: Base-Base interactions energy: -236.488 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.128 local terms energy: -194.750123 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -30.022 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -219.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.083673 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -66.837 Base-Backbone interact. energy: 0.980 local terms energy: -150.752607 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -220.083219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.083219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.083219 (E_RNA) where: Base-Base interactions energy: -94.940 where: short stacking energy: -73.806 Base-Backbone interact. energy: -1.171 local terms energy: -123.972200 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: 4.679 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -832.145918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.145918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.145918 (E_RNA) where: Base-Base interactions energy: -565.726 where: short stacking energy: -264.289 Base-Backbone interact. energy: 0.277 local terms energy: -266.697158 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -73.554 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -830.566900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.566900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.566900 (E_RNA) where: Base-Base interactions energy: -563.517 where: short stacking energy: -245.443 Base-Backbone interact. energy: -0.577 local terms energy: -266.472601 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -70.925 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -830.724867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.724867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.724867 (E_RNA) where: Base-Base interactions energy: -563.213 where: short stacking energy: -228.051 Base-Backbone interact. energy: -1.500 local terms energy: -266.011712 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -38.596 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -780.750342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.750342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.750342 (E_RNA) where: Base-Base interactions energy: -526.780 where: short stacking energy: -230.524 Base-Backbone interact. energy: -2.013 local terms energy: -251.957397 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -73.254 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -668.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.128555 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -207.830 Base-Backbone interact. energy: 1.704 local terms energy: -226.575713 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -29.802 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -645.979700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.979700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.979700 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -191.231 Base-Backbone interact. energy: 0.515 local terms energy: -219.330054 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -566.059918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059918 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.545 local terms energy: -184.432385 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -35.251 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -434.945046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.945046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945046 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.563 local terms energy: -186.408087 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -33.244 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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -217.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.662263 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -61.393 Base-Backbone interact. energy: -1.753 local terms energy: -142.068724 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -17.170 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -197.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.097620 (E_RNA) where: Base-Base interactions energy: -73.603 where: short stacking energy: -56.547 Base-Backbone interact. energy: -2.673 local terms energy: -120.821409 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: 13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -833.270347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.270347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.270347 (E_RNA) where: Base-Base interactions energy: -571.029 where: short stacking energy: -245.066 Base-Backbone interact. energy: -0.919 local terms energy: -261.322017 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -70.572 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -835.577313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.577313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.577313 (E_RNA) where: Base-Base interactions energy: -552.200 where: short stacking energy: -226.709 Base-Backbone interact. energy: -0.808 local terms energy: -282.568964 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -77.441 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -821.594401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.594401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.594401 (E_RNA) where: Base-Base interactions energy: -561.051 where: short stacking energy: -245.562 Base-Backbone interact. energy: -0.887 local terms energy: -259.656357 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -79.218 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -774.353500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.353500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.353500 (E_RNA) where: Base-Base interactions energy: -518.287 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.643 local terms energy: -255.424177 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -38.868 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -689.277938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.277938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.277938 (E_RNA) where: Base-Base interactions energy: -453.851 where: short stacking energy: -215.257 Base-Backbone interact. energy: 0.881 local terms energy: -236.307412 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -61.223 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -651.311452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.311452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311452 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -205.901 Base-Backbone interact. energy: -2.922 local terms energy: -228.205727 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -57.312 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -565.266850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266850 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.750 local terms energy: -200.761678 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -43.578 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -432.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.363726 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.435 local terms energy: -182.303675 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -243.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.219208 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.704 local terms energy: -143.279301 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: 7.047 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -214.630035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630035 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -40.532 Base-Backbone interact. energy: 2.185 local terms energy: -155.350179 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -833.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.051719 (E_RNA) where: Base-Base interactions energy: -559.340 where: short stacking energy: -247.709 Base-Backbone interact. energy: -0.861 local terms energy: -272.850047 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -74.517 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -830.378694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.378694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.378694 (E_RNA) where: Base-Base interactions energy: -555.608 where: short stacking energy: -244.976 Base-Backbone interact. energy: 0.662 local terms energy: -275.432637 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -824.947542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.947542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.947542 (E_RNA) where: Base-Base interactions energy: -556.598 where: short stacking energy: -245.051 Base-Backbone interact. energy: -1.503 local terms energy: -266.846551 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -76.942 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: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -780.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.612039 (E_RNA) where: Base-Base interactions energy: -514.780 where: short stacking energy: -229.441 Base-Backbone interact. energy: 0.789 local terms energy: -266.621685 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -72.769 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -678.050939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.050939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.050939 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -192.436 Base-Backbone interact. energy: 1.738 local terms energy: -246.453160 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -63.875 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -641.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.284103 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -194.895 Base-Backbone interact. energy: -0.555 local terms energy: -214.364005 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -30.050 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -572.160773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160773 (E_RNA) where: Base-Base interactions energy: -361.771 where: short stacking energy: -159.103 Base-Backbone interact. energy: -1.019 local terms energy: -209.370918 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -41.957 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -449.308500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.308500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.308500 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.166 local terms energy: -200.271477 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -272.038132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.038132 (E_RNA) where: Base-Base interactions energy: -129.827 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.356 local terms energy: -141.855089 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.346455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.346455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.346455 (E_RNA) where: Base-Base interactions energy: -71.962 where: short stacking energy: -62.916 Base-Backbone interact. energy: 2.808 local terms energy: -141.192327 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -863.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.812465 (E_RNA) where: Base-Base interactions energy: -583.878 where: short stacking energy: -246.262 Base-Backbone interact. energy: -1.361 local terms energy: -278.573718 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -74.388 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -826.064794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.064794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.064794 (E_RNA) where: Base-Base interactions energy: -564.090 where: short stacking energy: -243.688 Base-Backbone interact. energy: -0.767 local terms energy: -261.208216 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -44.274 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -784.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.948048 (E_RNA) where: Base-Base interactions energy: -520.257 where: short stacking energy: -221.480 Base-Backbone interact. energy: 4.661 local terms energy: -269.352841 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -789.224400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.224400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.224400 (E_RNA) where: Base-Base interactions energy: -539.035 where: short stacking energy: -214.637 Base-Backbone interact. energy: -1.355 local terms energy: -248.834339 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -684.153760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.153760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153760 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -189.380 Base-Backbone interact. energy: -0.530 local terms energy: -239.321889 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -59.559 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -640.695862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.695862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.695862 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -211.804 Base-Backbone interact. energy: -0.401 local terms energy: -209.031392 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -58.710 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: 144 Temperature: 1.200000 Total energy: -592.285823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285823 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -174.278 Base-Backbone interact. energy: -1.789 local terms energy: -207.655138 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.990 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -426.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.087989 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -114.993 Base-Backbone interact. energy: 0.395 local terms energy: -180.649922 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -26.081 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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -285.068298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.068298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.068298 (E_RNA) where: Base-Base interactions energy: -133.164 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.882 local terms energy: -151.022710 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -6.254 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -221.722374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.722374 (E_RNA) where: Base-Base interactions energy: -83.366 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.623 local terms energy: -137.732957 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -5.980 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -864.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.727186 (E_RNA) where: Base-Base interactions energy: -591.155 where: short stacking energy: -254.374 Base-Backbone interact. energy: -0.196 local terms energy: -273.376025 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -77.598 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -828.606114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.606114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.606114 (E_RNA) where: Base-Base interactions energy: -556.503 where: short stacking energy: -251.815 Base-Backbone interact. energy: -1.816 local terms energy: -270.287428 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -35.287 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -792.535287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.535287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.535287 (E_RNA) where: Base-Base interactions energy: -540.965 where: short stacking energy: -227.668 Base-Backbone interact. energy: -1.264 local terms energy: -250.306258 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -774.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.234258 (E_RNA) where: Base-Base interactions energy: -526.009 where: short stacking energy: -214.932 Base-Backbone interact. energy: 0.594 local terms energy: -248.819915 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -69.808 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -681.023759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.023759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.023759 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -205.592 Base-Backbone interact. energy: -0.357 local terms energy: -238.632214 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -64.093 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: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -631.642754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.642754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642754 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.414 local terms energy: -231.761278 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -597.774934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774934 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -183.120 Base-Backbone interact. energy: 1.061 local terms energy: -207.846532 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -51.909 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -417.341556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.341556 (E_RNA) where: Base-Base interactions energy: -245.703 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.428 local terms energy: -171.210558 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -230.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051030 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -80.295 Base-Backbone interact. energy: 0.243 local terms energy: -139.758570 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -236.445696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.445696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.445696 (E_RNA) where: Base-Base interactions energy: -105.427 where: short stacking energy: -65.924 Base-Backbone interact. energy: -1.313 local terms energy: -129.705716 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: 11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -875.312617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.312617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.312617 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -259.645 Base-Backbone interact. energy: -1.086 local terms energy: -279.544480 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -39.890 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -810.208910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.208910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.208910 (E_RNA) where: Base-Base interactions energy: -548.101 where: short stacking energy: -236.444 Base-Backbone interact. energy: -0.147 local terms energy: -261.961522 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -798.034836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.034836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.034836 (E_RNA) where: Base-Base interactions energy: -525.669 where: short stacking energy: -231.989 Base-Backbone interact. energy: -0.511 local terms energy: -271.854853 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -791.080527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.080527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.080527 (E_RNA) where: Base-Base interactions energy: -541.743 where: short stacking energy: -218.585 Base-Backbone interact. energy: -1.615 local terms energy: -247.721984 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -668.722167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.722167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.722167 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -196.916 Base-Backbone interact. energy: -1.476 local terms energy: -231.458204 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -637.830036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.830036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.830036 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -180.548 Base-Backbone interact. energy: 1.767 local terms energy: -229.324326 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -50.384 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -606.926834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926834 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -176.994 Base-Backbone interact. energy: -1.568 local terms energy: -210.818139 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -442.841236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.841236 (E_RNA) where: Base-Base interactions energy: -276.603 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.926 local terms energy: -165.312786 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -240.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.567745 (E_RNA) where: Base-Base interactions energy: -91.670 where: short stacking energy: -48.764 Base-Backbone interact. energy: -3.193 local terms energy: -145.704439 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: 9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -222.854817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.854817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.854817 (E_RNA) where: Base-Base interactions energy: -74.932 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.013 local terms energy: -147.909542 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: 7.138 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: 147 Temperature: 0.900000 Total energy: -870.014865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.014865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.014865 (E_RNA) where: Base-Base interactions energy: -588.038 where: short stacking energy: -262.176 Base-Backbone interact. energy: -0.173 local terms energy: -281.804296 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -86.396 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: 147 Temperature: 0.950000 Total energy: -810.126938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.126938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.126938 (E_RNA) where: Base-Base interactions energy: -552.696 where: short stacking energy: -232.487 Base-Backbone interact. energy: -0.385 local terms energy: -257.046356 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -788.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.649262 (E_RNA) where: Base-Base interactions energy: -559.890 where: short stacking energy: -223.230 Base-Backbone interact. energy: -2.504 local terms energy: -226.255216 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -779.681057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.681057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.681057 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -213.857 Base-Backbone interact. energy: -1.053 local terms energy: -253.440026 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -60.888 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -728.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.284429 (E_RNA) where: Base-Base interactions energy: -473.937 where: short stacking energy: -205.737 Base-Backbone interact. energy: -0.495 local terms energy: -253.852809 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -72.119 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -606.609989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609989 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -183.278 Base-Backbone interact. energy: 1.139 local terms energy: -215.944351 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -56.561 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -577.071947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071947 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.827 local terms energy: -208.314134 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -46.899 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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -449.944238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.944238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944238 (E_RNA) where: Base-Base interactions energy: -270.922 where: short stacking energy: -122.818 Base-Backbone interact. energy: 3.347 local terms energy: -182.369573 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -222.259832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.259832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.259832 (E_RNA) where: Base-Base interactions energy: -92.933 where: short stacking energy: -68.236 Base-Backbone interact. energy: -0.831 local terms energy: -128.496140 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 6.083 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -215.304992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.304992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.304992 (E_RNA) where: Base-Base interactions energy: -68.363 where: short stacking energy: -63.979 Base-Backbone interact. energy: 1.169 local terms energy: -148.111563 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -881.758978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.758978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.758978 (E_RNA) where: Base-Base interactions energy: -598.591 where: short stacking energy: -258.194 Base-Backbone interact. energy: -0.075 local terms energy: -283.093195 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -38.417 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -809.975557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.975557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.975557 (E_RNA) where: Base-Base interactions energy: -545.856 where: short stacking energy: -248.578 Base-Backbone interact. energy: -0.396 local terms energy: -263.723432 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -797.611425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.611425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.611425 (E_RNA) where: Base-Base interactions energy: -556.996 where: short stacking energy: -237.542 Base-Backbone interact. energy: -0.311 local terms energy: -240.304776 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -67.167 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -784.623942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.623942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623942 (E_RNA) where: Base-Base interactions energy: -531.506 where: short stacking energy: -221.001 Base-Backbone interact. energy: -2.121 local terms energy: -250.997736 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -706.101836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.101836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.101836 (E_RNA) where: Base-Base interactions energy: -479.937 where: short stacking energy: -200.239 Base-Backbone interact. energy: -1.032 local terms energy: -225.133014 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -577.804647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804647 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.810 local terms energy: -224.249708 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -572.282741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282741 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.635 local terms energy: -199.879137 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -54.586 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -452.511704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.511704 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.207 local terms energy: -197.925513 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -246.609724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.609724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.609724 (E_RNA) where: Base-Base interactions energy: -87.981 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.475 local terms energy: -158.153620 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -207.799375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.799375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.799375 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.385 local terms energy: -142.436452 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: 2.647 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -872.956748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.956748 (E_RNA) where: Base-Base interactions energy: -584.669 where: short stacking energy: -254.535 Base-Backbone interact. energy: -0.279 local terms energy: -288.008906 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -828.755926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.755926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.755926 (E_RNA) where: Base-Base interactions energy: -561.984 where: short stacking energy: -244.634 Base-Backbone interact. energy: -1.320 local terms energy: -265.451995 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -74.627 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -794.847824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.847824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.847824 (E_RNA) where: Base-Base interactions energy: -532.370 where: short stacking energy: -222.237 Base-Backbone interact. energy: -0.463 local terms energy: -262.014627 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -35.360 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -754.243752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.243752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.243752 (E_RNA) where: Base-Base interactions energy: -510.909 where: short stacking energy: -211.184 Base-Backbone interact. energy: 3.247 local terms energy: -246.582177 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -62.429 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: 149 Temperature: 1.100000 Total energy: -712.126735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.126735 (E_RNA) where: Base-Base interactions energy: -479.171 where: short stacking energy: -204.092 Base-Backbone interact. energy: 1.160 local terms energy: -234.115869 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -610.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415559 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -204.255 Base-Backbone interact. energy: -0.435 local terms energy: -237.486368 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.759554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759554 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.355 local terms energy: -200.851963 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -35.616 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: 149 Temperature: 1.250000 Total energy: -451.803915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.803915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803915 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -116.253 Base-Backbone interact. energy: 0.258 local terms energy: -196.058825 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -32.823 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -242.767688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.767688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.767688 (E_RNA) where: Base-Base interactions energy: -106.716 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.149 local terms energy: -135.902682 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -229.043990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.043990 (E_RNA) where: Base-Base interactions energy: -97.602 where: short stacking energy: -70.604 Base-Backbone interact. energy: -0.547 local terms energy: -130.895069 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -883.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.798181 (E_RNA) where: Base-Base interactions energy: -606.859 where: short stacking energy: -265.492 Base-Backbone interact. energy: -0.286 local terms energy: -276.653023 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -42.711 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -824.388382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.388382 (E_RNA) where: Base-Base interactions energy: -558.807 where: short stacking energy: -243.590 Base-Backbone interact. energy: -0.450 local terms energy: -265.131574 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -68.737 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -797.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.742536 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -236.850 Base-Backbone interact. energy: -0.115 local terms energy: -251.759301 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -72.728 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -756.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.051158 (E_RNA) where: Base-Base interactions energy: -525.725 where: short stacking energy: -224.150 Base-Backbone interact. energy: 5.167 local terms energy: -235.492708 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -30.181 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -758.072804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.072804 (E_RNA) where: Base-Base interactions energy: -504.285 where: short stacking energy: -210.582 Base-Backbone interact. energy: -0.672 local terms energy: -253.115674 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -59.948 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -601.184415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184415 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -174.255 Base-Backbone interact. energy: -1.106 local terms energy: -224.183097 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -25.286 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: 150 Temperature: 1.200000 Total energy: -622.180100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.180100 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.928 local terms energy: -224.059455 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -429.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.226925 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.975 local terms energy: -175.961588 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -233.687879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.687879 (E_RNA) where: Base-Base interactions energy: -98.051 where: short stacking energy: -65.343 Base-Backbone interact. energy: -1.619 local terms energy: -134.018206 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: 8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -224.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.163481 (E_RNA) where: Base-Base interactions energy: -91.914 where: short stacking energy: -69.232 Base-Backbone interact. energy: 0.287 local terms energy: -132.536388 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -873.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.494514 (E_RNA) where: Base-Base interactions energy: -585.487 where: short stacking energy: -250.705 Base-Backbone interact. energy: 0.182 local terms energy: -288.189413 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -80.694 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -815.756599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.756599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.756599 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -238.377 Base-Backbone interact. energy: -1.146 local terms energy: -265.317546 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -71.761 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -788.219481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.219481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.219481 (E_RNA) where: Base-Base interactions energy: -526.075 where: short stacking energy: -238.286 Base-Backbone interact. energy: -0.626 local terms energy: -261.519005 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -81.681 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -763.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.693426 (E_RNA) where: Base-Base interactions energy: -515.700 where: short stacking energy: -235.851 Base-Backbone interact. energy: -0.915 local terms energy: -247.078968 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -68.766 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -750.747002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.747002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.747002 (E_RNA) where: Base-Base interactions energy: -500.777 where: short stacking energy: -224.856 Base-Backbone interact. energy: 0.506 local terms energy: -250.476517 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -64.449 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -619.165326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.165326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165326 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -183.095 Base-Backbone interact. energy: -0.392 local terms energy: -201.789682 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -50.360 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -571.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206106 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.501 local terms energy: -219.052787 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -432.357484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.357484 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.948 local terms energy: -172.714916 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -272.616227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616227 (E_RNA) where: Base-Base interactions energy: -129.406 where: short stacking energy: -68.345 Base-Backbone interact. energy: 1.075 local terms energy: -144.284981 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 4.221 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -229.403472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.403472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403472 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.269 local terms energy: -138.583212 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -872.642404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.642404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.642404 (E_RNA) where: Base-Base interactions energy: -590.572 where: short stacking energy: -258.180 Base-Backbone interact. energy: -1.041 local terms energy: -281.029632 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -813.958416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.958416 (E_RNA) where: Base-Base interactions energy: -545.979 where: short stacking energy: -237.673 Base-Backbone interact. energy: -0.947 local terms energy: -267.032149 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -785.612109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.612109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.612109 (E_RNA) where: Base-Base interactions energy: -516.053 where: short stacking energy: -233.410 Base-Backbone interact. energy: -1.089 local terms energy: -268.470126 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -73.443 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -766.534164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.534164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.534164 (E_RNA) where: Base-Base interactions energy: -497.117 where: short stacking energy: -224.107 Base-Backbone interact. energy: -3.131 local terms energy: -266.285732 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -69.556 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -740.154168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.154168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.154168 (E_RNA) where: Base-Base interactions energy: -474.428 where: short stacking energy: -204.039 Base-Backbone interact. energy: -0.495 local terms energy: -265.231054 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -638.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.189165 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -181.987 Base-Backbone interact. energy: 1.277 local terms energy: -226.309006 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -582.381193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381193 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -180.739 Base-Backbone interact. energy: 1.555 local terms energy: -202.715528 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -44.732 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: 152 Temperature: 1.250000 Total energy: -423.017210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.017210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.017210 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.684 local terms energy: -171.439029 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -17.876 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -229.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.951619 (E_RNA) where: Base-Base interactions energy: -79.772 where: short stacking energy: -70.098 Base-Backbone interact. energy: 0.176 local terms energy: -150.355929 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: 3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -250.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.546724 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.420 local terms energy: -133.508675 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 2.878 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -861.135010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.135010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.135010 (E_RNA) where: Base-Base interactions energy: -590.976 where: short stacking energy: -249.462 Base-Backbone interact. energy: -0.780 local terms energy: -269.379183 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -75.931 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: 153 Temperature: 0.950000 Total energy: -824.381631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.381631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.381631 (E_RNA) where: Base-Base interactions energy: -566.358 where: short stacking energy: -256.582 Base-Backbone interact. energy: 0.578 local terms energy: -258.602070 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -76.044 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -780.211867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.211867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.211867 (E_RNA) where: Base-Base interactions energy: -519.663 where: short stacking energy: -228.690 Base-Backbone interact. energy: -1.167 local terms energy: -259.382327 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -73.913 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -734.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.772783 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -230.334 Base-Backbone interact. energy: -2.342 local terms energy: -245.014548 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -756.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.297702 (E_RNA) where: Base-Base interactions energy: -501.361 where: short stacking energy: -224.883 Base-Backbone interact. energy: -0.795 local terms energy: -254.141611 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -651.100110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.100110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.100110 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -194.653 Base-Backbone interact. energy: -0.339 local terms energy: -218.044820 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -38.996 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -558.140229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140229 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.317 local terms energy: -199.988838 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.814 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: 153 Temperature: 1.250000 Total energy: -407.051798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.051798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.051798 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.397 local terms energy: -185.904727 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -252.210484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.210484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.210484 (E_RNA) where: Base-Base interactions energy: -97.627 where: short stacking energy: -71.787 Base-Backbone interact. energy: 0.644 local terms energy: -155.226937 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -223.691213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.691213 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -56.627 Base-Backbone interact. energy: -0.490 local terms energy: -131.896566 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: 6.480 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -839.185717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.185717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.185717 (E_RNA) where: Base-Base interactions energy: -571.061 where: short stacking energy: -250.011 Base-Backbone interact. energy: -1.249 local terms energy: -266.875424 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -72.225 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: 154 Temperature: 0.950000 Total energy: -851.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.301673 (E_RNA) where: Base-Base interactions energy: -589.880 where: short stacking energy: -253.226 Base-Backbone interact. energy: -0.523 local terms energy: -260.898275 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -76.559 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -780.418492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.418492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.418492 (E_RNA) where: Base-Base interactions energy: -520.454 where: short stacking energy: -233.229 Base-Backbone interact. energy: 0.187 local terms energy: -260.151501 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -74.939 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -741.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506982 (E_RNA) where: Base-Base interactions energy: -482.486 where: short stacking energy: -221.154 Base-Backbone interact. energy: -1.046 local terms energy: -257.974951 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -68.881 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -761.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.779855 (E_RNA) where: Base-Base interactions energy: -518.147 where: short stacking energy: -204.558 Base-Backbone interact. energy: -0.493 local terms energy: -243.139277 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -66.502 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -627.354436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.354436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.354436 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -188.834 Base-Backbone interact. energy: -1.618 local terms energy: -220.486774 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -558.407650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407650 (E_RNA) where: Base-Base interactions energy: -334.948 where: short stacking energy: -163.152 Base-Backbone interact. energy: -1.116 local terms energy: -222.344134 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -41.538 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -390.679933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.679933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679933 (E_RNA) where: Base-Base interactions energy: -226.044 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.378 local terms energy: -164.257910 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -234.894997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.894997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.894997 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -52.355 Base-Backbone interact. energy: 0.353 local terms energy: -157.488917 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -238.575013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.575013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.575013 (E_RNA) where: Base-Base interactions energy: -101.365 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.026 local terms energy: -137.183273 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: 11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -828.812653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.812653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.812653 (E_RNA) where: Base-Base interactions energy: -562.170 where: short stacking energy: -233.178 Base-Backbone interact. energy: -0.897 local terms energy: -265.746239 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -785.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.491753 (E_RNA) where: Base-Base interactions energy: -522.650 where: short stacking energy: -225.384 Base-Backbone interact. energy: -1.045 local terms energy: -261.796995 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -72.737 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -844.093616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.093616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.093616 (E_RNA) where: Base-Base interactions energy: -582.780 where: short stacking energy: -249.072 Base-Backbone interact. energy: -0.685 local terms energy: -260.628805 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -76.348 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -789.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.106888 (E_RNA) where: Base-Base interactions energy: -529.328 where: short stacking energy: -238.269 Base-Backbone interact. energy: -0.488 local terms energy: -259.291414 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -74.506 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: 155 Temperature: 1.100000 Total energy: -681.728396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.728396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.728396 (E_RNA) where: Base-Base interactions energy: -450.915 where: short stacking energy: -208.330 Base-Backbone interact. energy: 4.090 local terms energy: -234.903667 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -59.501 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -614.725908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725908 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.241 local terms energy: -215.126442 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -48.778 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -526.869756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869756 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -145.001 Base-Backbone interact. energy: -1.944 local terms energy: -190.731462 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -416.375172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.375172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.375172 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -117.287 Base-Backbone interact. energy: 0.838 local terms energy: -170.271290 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -18.375 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -240.941859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.941859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.941859 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -56.666 Base-Backbone interact. energy: -1.450 local terms energy: -141.061408 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: 7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -221.265061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.265061 (E_RNA) where: Base-Base interactions energy: -81.203 where: short stacking energy: -50.318 Base-Backbone interact. energy: 1.260 local terms energy: -141.321583 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -848.896578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.896578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.896578 (E_RNA) where: Base-Base interactions energy: -568.613 where: short stacking energy: -250.851 Base-Backbone interact. energy: -0.618 local terms energy: -279.666009 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -73.028 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -818.651078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.651078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.651078 (E_RNA) where: Base-Base interactions energy: -555.134 where: short stacking energy: -246.394 Base-Backbone interact. energy: -0.217 local terms energy: -263.300594 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -73.422 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: 156 Temperature: 1.000000 Total energy: -835.318462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.318462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.318462 (E_RNA) where: Base-Base interactions energy: -577.054 where: short stacking energy: -240.157 Base-Backbone interact. energy: -0.454 local terms energy: -257.811215 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -754.570764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.570764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.570764 (E_RNA) where: Base-Base interactions energy: -499.504 where: short stacking energy: -211.539 Base-Backbone interact. energy: -1.429 local terms energy: -253.638691 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -68.249 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: 156 Temperature: 1.100000 Total energy: -689.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.410923 (E_RNA) where: Base-Base interactions energy: -452.443 where: short stacking energy: -202.651 Base-Backbone interact. energy: -1.776 local terms energy: -235.191169 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -59.900 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -659.792743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.792743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.792743 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -195.523 Base-Backbone interact. energy: -0.330 local terms energy: -228.731963 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -27.934 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -513.496549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496549 (E_RNA) where: Base-Base interactions energy: -309.020 where: short stacking energy: -143.099 Base-Backbone interact. energy: -1.214 local terms energy: -203.263209 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -457.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.799023 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.774 local terms energy: -186.373608 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -253.349487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.349487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.349487 (E_RNA) where: Base-Base interactions energy: -100.393 where: short stacking energy: -70.928 Base-Backbone interact. energy: -1.997 local terms energy: -150.959327 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -208.153182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.153182 (E_RNA) where: Base-Base interactions energy: -76.139 where: short stacking energy: -65.809 Base-Backbone interact. energy: 1.161 local terms energy: -133.175343 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -4.742 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -836.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.146330 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -248.278 Base-Backbone interact. energy: -1.200 local terms energy: -267.732976 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -70.303 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -843.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.266956 (E_RNA) where: Base-Base interactions energy: -581.323 where: short stacking energy: -235.734 Base-Backbone interact. energy: -1.047 local terms energy: -260.897367 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -71.177 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -787.932885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.932885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.932885 (E_RNA) where: Base-Base interactions energy: -534.332 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.873 local terms energy: -252.728296 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -72.316 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -788.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.487303 (E_RNA) where: Base-Base interactions energy: -535.058 where: short stacking energy: -237.096 Base-Backbone interact. energy: -0.914 local terms energy: -252.515710 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -701.640649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.640649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.640649 (E_RNA) where: Base-Base interactions energy: -454.846 where: short stacking energy: -203.680 Base-Backbone interact. energy: -1.875 local terms energy: -244.920143 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -65.807 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -600.808873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808873 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -208.208 Base-Backbone interact. energy: -0.532 local terms energy: -211.470227 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -497.760350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760350 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -141.712 Base-Backbone interact. energy: 1.921 local terms energy: -192.932902 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -31.712 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -446.242401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.242401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.242401 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -144.488 Base-Backbone interact. energy: 1.142 local terms energy: -176.503823 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -33.075 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -221.437379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.437379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.437379 (E_RNA) where: Base-Base interactions energy: -92.763 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.648 local terms energy: -128.025994 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -223.005854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.005854 (E_RNA) where: Base-Base interactions energy: -81.037 where: short stacking energy: -75.981 Base-Backbone interact. energy: -1.000 local terms energy: -140.969553 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -848.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.299042 (E_RNA) where: Base-Base interactions energy: -576.213 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.625 local terms energy: -270.460869 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -72.703 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -840.091538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.091538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.091538 (E_RNA) where: Base-Base interactions energy: -566.671 where: short stacking energy: -240.211 Base-Backbone interact. energy: -0.577 local terms energy: -272.843890 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -779.889884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.889884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.889884 (E_RNA) where: Base-Base interactions energy: -513.990 where: short stacking energy: -219.078 Base-Backbone interact. energy: -2.155 local terms energy: -263.744360 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -796.530454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.530454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.530454 (E_RNA) where: Base-Base interactions energy: -529.565 where: short stacking energy: -222.723 Base-Backbone interact. energy: -0.934 local terms energy: -266.031636 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -70.918 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -694.690662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.690662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.690662 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -217.816 Base-Backbone interact. energy: -1.546 local terms energy: -249.398741 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -72.409 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -605.137068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137068 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -210.118 Base-Backbone interact. energy: -1.281 local terms energy: -212.864396 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -61.276 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -511.054295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.054295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054295 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.186 local terms energy: -193.880065 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -409.560571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.560571 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -121.502 Base-Backbone interact. energy: -1.079 local terms energy: -163.376099 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -241.345872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.345872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.345872 (E_RNA) where: Base-Base interactions energy: -99.866 where: short stacking energy: -79.009 Base-Backbone interact. energy: -1.555 local terms energy: -139.924897 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 11.147 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: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -278.904891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.904891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.904891 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -78.617 Base-Backbone interact. energy: 0.446 local terms energy: -141.252793 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: 10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -838.909894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.909894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.909894 (E_RNA) where: Base-Base interactions energy: -565.810 where: short stacking energy: -237.629 Base-Backbone interact. energy: -2.028 local terms energy: -271.071808 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -67.003 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -856.771767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.771767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.771767 (E_RNA) where: Base-Base interactions energy: -600.172 where: short stacking energy: -243.287 Base-Backbone interact. energy: -1.324 local terms energy: -255.275576 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -787.162803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.162803 (E_RNA) where: Base-Base interactions energy: -534.057 where: short stacking energy: -206.936 Base-Backbone interact. energy: -1.955 local terms energy: -251.150226 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -773.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.280311 (E_RNA) where: Base-Base interactions energy: -516.998 where: short stacking energy: -219.788 Base-Backbone interact. energy: -0.355 local terms energy: -255.926432 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -67.035 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: 159 Temperature: 1.100000 Total energy: -690.002219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.002219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.002219 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -206.098 Base-Backbone interact. energy: 0.094 local terms energy: -243.961679 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -651.104035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.104035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.104035 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -186.946 Base-Backbone interact. energy: -0.542 local terms energy: -227.840488 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -595.122358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122358 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -173.518 Base-Backbone interact. energy: -1.627 local terms energy: -224.462537 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -448.043417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.043417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.043417 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -119.746 Base-Backbone interact. energy: 2.486 local terms energy: -179.262964 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -223.686214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.686214 (E_RNA) where: Base-Base interactions energy: -77.038 where: short stacking energy: -61.290 Base-Backbone interact. energy: -1.435 local terms energy: -145.213299 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -305.716512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.716512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.716512 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -86.423 Base-Backbone interact. energy: -1.773 local terms energy: -144.864956 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -893.448344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.448344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.448344 (E_RNA) where: Base-Base interactions energy: -614.703 where: short stacking energy: -265.549 Base-Backbone interact. energy: -0.744 local terms energy: -278.001290 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -833.790202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.790202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.790202 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -239.463 Base-Backbone interact. energy: -0.542 local terms energy: -268.805175 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -72.052 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -803.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.275466 (E_RNA) where: Base-Base interactions energy: -538.217 where: short stacking energy: -232.733 Base-Backbone interact. energy: -0.041 local terms energy: -265.017600 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -70.380 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -771.932793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.932793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.932793 (E_RNA) where: Base-Base interactions energy: -526.759 where: short stacking energy: -201.464 Base-Backbone interact. energy: -2.330 local terms energy: -242.844575 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -61.754 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -710.338553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.338553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.338553 (E_RNA) where: Base-Base interactions energy: -468.695 where: short stacking energy: -213.808 Base-Backbone interact. energy: 0.321 local terms energy: -241.965044 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -644.124052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.124052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.124052 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -196.006 Base-Backbone interact. energy: 0.981 local terms energy: -231.521306 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -47.910 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -545.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936063 (E_RNA) where: Base-Base interactions energy: -336.398 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.451 local terms energy: -209.087577 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -41.715 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -466.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272016 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -124.051 Base-Backbone interact. energy: 0.356 local terms energy: -184.219378 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -17.772 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -269.632851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.632851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.632851 (E_RNA) where: Base-Base interactions energy: -122.901 where: short stacking energy: -76.473 Base-Backbone interact. energy: -1.058 local terms energy: -145.673857 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -222.086155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.086155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.086155 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -63.075 Base-Backbone interact. energy: 0.768 local terms energy: -128.864972 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -911.375772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.375772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.375772 (E_RNA) where: Base-Base interactions energy: -630.666 where: short stacking energy: -273.976 Base-Backbone interact. energy: -0.537 local terms energy: -280.173029 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -84.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -818.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.289487 (E_RNA) where: Base-Base interactions energy: -559.231 where: short stacking energy: -240.456 Base-Backbone interact. energy: -1.448 local terms energy: -257.609775 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -807.968271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.968271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.968271 (E_RNA) where: Base-Base interactions energy: -538.926 where: short stacking energy: -234.000 Base-Backbone interact. energy: 2.422 local terms energy: -271.464565 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -754.699416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.699416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.699416 (E_RNA) where: Base-Base interactions energy: -513.171 where: short stacking energy: -219.038 Base-Backbone interact. energy: -1.558 local terms energy: -239.969730 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -69.907 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -668.219797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.219797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.219797 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -221.996 Base-Backbone interact. energy: -1.771 local terms energy: -240.313994 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -65.744 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -629.034387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.034387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034387 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -184.054 Base-Backbone interact. energy: -0.429 local terms energy: -223.752017 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -540.149364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.149364 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.376 local terms energy: -225.299601 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -437.507894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.507894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.507894 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -115.734 Base-Backbone interact. energy: -1.209 local terms energy: -171.442461 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -18.611 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -266.428934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428934 (E_RNA) where: Base-Base interactions energy: -110.335 where: short stacking energy: -69.025 Base-Backbone interact. energy: 1.504 local terms energy: -157.597367 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: 1.986 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -226.675072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.675072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.675072 (E_RNA) where: Base-Base interactions energy: -92.849 where: short stacking energy: -69.586 Base-Backbone interact. energy: 1.849 local terms energy: -135.674947 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -1.668 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -898.308382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.308382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.308382 (E_RNA) where: Base-Base interactions energy: -619.027 where: short stacking energy: -260.261 Base-Backbone interact. energy: -1.748 local terms energy: -277.533447 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -840.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.368026 (E_RNA) where: Base-Base interactions energy: -581.985 where: short stacking energy: -248.501 Base-Backbone interact. energy: 0.564 local terms energy: -258.947235 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -70.234 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -772.399514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.399514 (E_RNA) where: Base-Base interactions energy: -500.433 where: short stacking energy: -228.883 Base-Backbone interact. energy: -0.453 local terms energy: -271.514155 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -44.277 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: 162 Temperature: 1.050000 Total energy: -786.051954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.051954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.051954 (E_RNA) where: Base-Base interactions energy: -523.397 where: short stacking energy: -218.792 Base-Backbone interact. energy: 0.820 local terms energy: -263.475173 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -666.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.997784 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -185.086 Base-Backbone interact. energy: -2.597 local terms energy: -229.337444 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -56.085 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -622.275701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.275701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275701 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.701 local terms energy: -201.371426 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -47.103 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -589.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676207 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.553 local terms energy: -210.615125 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -446.917648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.917648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.917648 (E_RNA) where: Base-Base interactions energy: -252.704 where: short stacking energy: -131.795 Base-Backbone interact. energy: 0.099 local terms energy: -194.312244 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -238.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.434949 (E_RNA) where: Base-Base interactions energy: -91.578 where: short stacking energy: -70.105 Base-Backbone interact. energy: -1.662 local terms energy: -145.194175 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -227.378809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.378809 (E_RNA) where: Base-Base interactions energy: -87.021 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.827 local terms energy: -139.530848 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -881.043644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.043644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.043644 (E_RNA) where: Base-Base interactions energy: -608.817 where: short stacking energy: -255.176 Base-Backbone interact. energy: -1.276 local terms energy: -270.950420 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -78.273 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: 163 Temperature: 0.950000 Total energy: -838.378321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.378321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.378321 (E_RNA) where: Base-Base interactions energy: -567.731 where: short stacking energy: -249.087 Base-Backbone interact. energy: 0.195 local terms energy: -270.842040 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -770.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.506435 (E_RNA) where: Base-Base interactions energy: -515.620 where: short stacking energy: -230.348 Base-Backbone interact. energy: -1.307 local terms energy: -253.578626 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -66.722 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -805.354810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.354810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.354810 (E_RNA) where: Base-Base interactions energy: -557.256 where: short stacking energy: -251.564 Base-Backbone interact. energy: 0.844 local terms energy: -248.942839 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -673.236820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.236820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.236820 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -197.489 Base-Backbone interact. energy: -0.738 local terms energy: -240.284752 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -55.895 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -626.124665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.124665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.124665 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.404 local terms energy: -224.726979 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -46.242 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -614.725319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725319 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.504 local terms energy: -223.074783 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -44.786 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -430.983180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983180 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -134.808 Base-Backbone interact. energy: 0.062 local terms energy: -189.232725 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -30.451 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -265.859977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.859977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.859977 (E_RNA) where: Base-Base interactions energy: -115.936 where: short stacking energy: -90.202 Base-Backbone interact. energy: -2.439 local terms energy: -147.485314 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -230.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.065368 (E_RNA) where: Base-Base interactions energy: -105.969 where: short stacking energy: -65.525 Base-Backbone interact. energy: -1.680 local terms energy: -122.416567 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: 10.214 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -896.353257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.353257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.353257 (E_RNA) where: Base-Base interactions energy: -622.767 where: short stacking energy: -254.085 Base-Backbone interact. energy: -0.320 local terms energy: -273.265916 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -825.090320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.090320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.090320 (E_RNA) where: Base-Base interactions energy: -565.236 where: short stacking energy: -241.911 Base-Backbone interact. energy: 1.477 local terms energy: -261.330944 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -73.842 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: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -785.016148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.016148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.016148 (E_RNA) where: Base-Base interactions energy: -536.684 where: short stacking energy: -234.128 Base-Backbone interact. energy: 0.191 local terms energy: -248.522531 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -799.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.341277 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -245.236 Base-Backbone interact. energy: -1.077 local terms energy: -241.658497 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -69.141 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -704.998245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.998245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998245 (E_RNA) where: Base-Base interactions energy: -462.535 where: short stacking energy: -203.813 Base-Backbone interact. energy: 1.205 local terms energy: -243.667899 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -57.777 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -631.984973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.984973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.984973 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -185.901 Base-Backbone interact. energy: 0.244 local terms energy: -220.657950 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -613.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512648 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -190.572 Base-Backbone interact. energy: 2.192 local terms energy: -206.887810 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -48.681 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -441.059015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.059015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059015 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -127.600 Base-Backbone interact. energy: 0.544 local terms energy: -188.269398 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -31.204 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -268.128103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128103 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -59.271 Base-Backbone interact. energy: 1.655 local terms energy: -154.913919 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: 5.836 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -210.442916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.442916 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -55.130 Base-Backbone interact. energy: 1.727 local terms energy: -146.519791 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: 0.359 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -906.899528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.899528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.899528 (E_RNA) where: Base-Base interactions energy: -624.904 where: short stacking energy: -245.642 Base-Backbone interact. energy: -1.164 local terms energy: -280.831796 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -828.716474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.716474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.716474 (E_RNA) where: Base-Base interactions energy: -569.061 where: short stacking energy: -241.119 Base-Backbone interact. energy: 0.151 local terms energy: -259.806329 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -74.721 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -790.633283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.633283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.633283 (E_RNA) where: Base-Base interactions energy: -525.919 where: short stacking energy: -241.123 Base-Backbone interact. energy: 0.601 local terms energy: -265.315265 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -37.592 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -790.509673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.509673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.509673 (E_RNA) where: Base-Base interactions energy: -540.544 where: short stacking energy: -247.737 Base-Backbone interact. energy: -0.466 local terms energy: -249.500352 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -72.656 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -694.695222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.695222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.695222 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -209.252 Base-Backbone interact. energy: -0.764 local terms energy: -244.643831 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -63.434 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -610.206098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206098 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -178.181 Base-Backbone interact. energy: -1.211 local terms energy: -208.295438 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -577.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777318 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.393 local terms energy: -189.390702 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -442.182104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.182104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.182104 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.371 local terms energy: -189.805965 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -32.386 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -228.218704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.218704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.218704 (E_RNA) where: Base-Base interactions energy: -91.491 where: short stacking energy: -59.306 Base-Backbone interact. energy: -2.203 local terms energy: -134.525248 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.262 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -203.666246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.666246 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -57.240 Base-Backbone interact. energy: -2.292 local terms energy: -137.901734 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -896.699650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.699650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.699650 (E_RNA) where: Base-Base interactions energy: -621.586 where: short stacking energy: -254.889 Base-Backbone interact. energy: -0.950 local terms energy: -274.163603 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -73.268 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -829.835216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.835216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.835216 (E_RNA) where: Base-Base interactions energy: -570.579 where: short stacking energy: -240.357 Base-Backbone interact. energy: -0.522 local terms energy: -258.734305 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -59.689 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: 166 Temperature: 1.000000 Total energy: -811.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.419506 (E_RNA) where: Base-Base interactions energy: -546.651 where: short stacking energy: -241.857 Base-Backbone interact. energy: -1.267 local terms energy: -263.501414 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -73.396 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -759.383059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.383059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.383059 (E_RNA) where: Base-Base interactions energy: -503.318 where: short stacking energy: -224.539 Base-Backbone interact. energy: -0.547 local terms energy: -255.518774 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -70.385 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -713.718987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.718987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.718987 (E_RNA) where: Base-Base interactions energy: -485.356 where: short stacking energy: -219.059 Base-Backbone interact. energy: 0.974 local terms energy: -229.337557 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -74.523 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -625.160614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.160614 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.554 local terms energy: -225.116249 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -51.408 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -583.170575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170575 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.972 local terms energy: -199.265373 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -456.871003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.871003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871003 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.147 local terms energy: -190.041480 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -238.025406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.025406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.025406 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -57.888 Base-Backbone interact. energy: 7.681 local terms energy: -164.440050 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -206.649823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.649823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.649823 (E_RNA) where: Base-Base interactions energy: -66.148 where: short stacking energy: -40.487 Base-Backbone interact. energy: -2.282 local terms energy: -138.219866 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: 13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -903.906535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.906535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.906535 (E_RNA) where: Base-Base interactions energy: -618.429 where: short stacking energy: -249.992 Base-Backbone interact. energy: -0.950 local terms energy: -284.527653 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -827.054661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.054661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.054661 (E_RNA) where: Base-Base interactions energy: -573.527 where: short stacking energy: -240.428 Base-Backbone interact. energy: -0.484 local terms energy: -253.043351 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -65.702 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -806.072839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.072839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.072839 (E_RNA) where: Base-Base interactions energy: -547.089 where: short stacking energy: -242.243 Base-Backbone interact. energy: -0.141 local terms energy: -258.843333 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -73.392 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -755.667402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.667402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.667402 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -235.022 Base-Backbone interact. energy: -0.193 local terms energy: -247.466465 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -698.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.299270 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -206.235 Base-Backbone interact. energy: -0.392 local terms energy: -257.251842 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -34.511 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -606.613099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613099 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -179.767 Base-Backbone interact. energy: -0.309 local terms energy: -214.191434 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -49.809 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -532.816743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.816743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816743 (E_RNA) where: Base-Base interactions energy: -332.647 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.105 local terms energy: -200.064703 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -29.982 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -445.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476769 (E_RNA) where: Base-Base interactions energy: -269.896 where: short stacking energy: -126.693 Base-Backbone interact. energy: 0.253 local terms energy: -175.833495 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -255.884370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884370 (E_RNA) where: Base-Base interactions energy: -112.385 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.396 local terms energy: -143.103944 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -254.018047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.018047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.018047 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.250 local terms energy: -161.423874 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -892.884964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.884964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.884964 (E_RNA) where: Base-Base interactions energy: -611.899 where: short stacking energy: -249.193 Base-Backbone interact. energy: 1.333 local terms energy: -282.318555 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -832.081484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.081484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.081484 (E_RNA) where: Base-Base interactions energy: -571.452 where: short stacking energy: -256.556 Base-Backbone interact. energy: -1.336 local terms energy: -259.293441 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -74.485 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -815.504218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.504218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.504218 (E_RNA) where: Base-Base interactions energy: -546.267 where: short stacking energy: -251.117 Base-Backbone interact. energy: -1.476 local terms energy: -267.761298 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -754.594794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.594794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.594794 (E_RNA) where: Base-Base interactions energy: -502.630 where: short stacking energy: -218.271 Base-Backbone interact. energy: -0.828 local terms energy: -251.136035 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -68.184 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -690.343001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.343001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.343001 (E_RNA) where: Base-Base interactions energy: -451.206 where: short stacking energy: -196.852 Base-Backbone interact. energy: -1.029 local terms energy: -238.107739 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -604.642763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642763 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -189.599 Base-Backbone interact. energy: 0.570 local terms energy: -213.441333 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -23.898 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -542.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036311 (E_RNA) where: Base-Base interactions energy: -337.961 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.674 local terms energy: -203.400976 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -28.944 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -424.607226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.607226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.607226 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -125.996 Base-Backbone interact. energy: -1.401 local terms energy: -174.380147 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -24.146 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -222.097811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.097811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.097811 (E_RNA) where: Base-Base interactions energy: -97.650 where: short stacking energy: -59.816 Base-Backbone interact. energy: 4.297 local terms energy: -128.744386 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -215.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.592820 (E_RNA) where: Base-Base interactions energy: -78.688 where: short stacking energy: -71.326 Base-Backbone interact. energy: 0.204 local terms energy: -137.108544 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: 4.836 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -901.651470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.651470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.651470 (E_RNA) where: Base-Base interactions energy: -633.978 where: short stacking energy: -260.643 Base-Backbone interact. energy: -0.382 local terms energy: -267.291613 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -831.412518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.412518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.412518 (E_RNA) where: Base-Base interactions energy: -561.822 where: short stacking energy: -248.947 Base-Backbone interact. energy: 0.469 local terms energy: -270.059408 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -78.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -822.366091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.366091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.366091 (E_RNA) where: Base-Base interactions energy: -564.959 where: short stacking energy: -254.610 Base-Backbone interact. energy: 0.224 local terms energy: -257.630955 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -755.438989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.438989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.438989 (E_RNA) where: Base-Base interactions energy: -487.266 where: short stacking energy: -207.772 Base-Backbone interact. energy: -0.968 local terms energy: -267.205026 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -69.541 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -713.099318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.099318 (E_RNA) where: Base-Base interactions energy: -485.601 where: short stacking energy: -202.578 Base-Backbone interact. energy: -1.389 local terms energy: -226.109463 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -597.988943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988943 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.578 local terms energy: -228.247218 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -35.669 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: 169 Temperature: 1.200000 Total energy: -570.856066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856066 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -171.651 Base-Backbone interact. energy: -1.246 local terms energy: -207.936308 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -43.030 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -464.866672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866672 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.060 local terms energy: -175.707491 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -27.833 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -257.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.567246 (E_RNA) where: Base-Base interactions energy: -101.723 where: short stacking energy: -76.970 Base-Backbone interact. energy: -2.673 local terms energy: -153.171410 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -226.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.780665 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.991 local terms energy: -149.418790 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: 1.160 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -885.798488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.798488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.798488 (E_RNA) where: Base-Base interactions energy: -620.435 where: short stacking energy: -263.020 Base-Backbone interact. energy: -0.880 local terms energy: -264.483378 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -81.688 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -838.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.904893 (E_RNA) where: Base-Base interactions energy: -566.448 where: short stacking energy: -252.195 Base-Backbone interact. energy: 0.824 local terms energy: -273.280621 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -81.243 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -800.966337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.966337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.966337 (E_RNA) where: Base-Base interactions energy: -539.992 where: short stacking energy: -234.525 Base-Backbone interact. energy: -1.432 local terms energy: -259.541770 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -797.914478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.914478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.914478 (E_RNA) where: Base-Base interactions energy: -542.815 where: short stacking energy: -231.710 Base-Backbone interact. energy: -1.215 local terms energy: -253.884202 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -727.839533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.839533 (E_RNA) where: Base-Base interactions energy: -481.975 where: short stacking energy: -218.628 Base-Backbone interact. energy: 0.714 local terms energy: -246.578624 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -68.143 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -620.016510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.016510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016510 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -197.336 Base-Backbone interact. energy: 0.356 local terms energy: -216.963843 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -54.529 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -576.908722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908722 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.508 local terms energy: -196.001642 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -34.578 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -432.286239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.286239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.286239 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.245 local terms energy: -173.648477 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -21.625 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -238.771719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.771719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.771719 (E_RNA) where: Base-Base interactions energy: -87.910 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.233 local terms energy: -151.094563 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -0.784 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -221.439460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.439460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.439460 (E_RNA) where: Base-Base interactions energy: -88.936 where: short stacking energy: -73.836 Base-Backbone interact. energy: -1.222 local terms energy: -131.281320 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -9.149 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -864.232105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.232105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.232105 (E_RNA) where: Base-Base interactions energy: -584.872 where: short stacking energy: -244.259 Base-Backbone interact. energy: -0.050 local terms energy: -279.309839 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -81.419 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -812.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.361431 (E_RNA) where: Base-Base interactions energy: -559.553 where: short stacking energy: -243.890 Base-Backbone interact. energy: 0.065 local terms energy: -252.873937 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -803.759708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.759708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.759708 (E_RNA) where: Base-Base interactions energy: -547.335 where: short stacking energy: -242.218 Base-Backbone interact. energy: 0.077 local terms energy: -256.502177 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -779.461086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.461086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.461086 (E_RNA) where: Base-Base interactions energy: -529.403 where: short stacking energy: -234.393 Base-Backbone interact. energy: -1.380 local terms energy: -248.677767 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -72.539 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -713.973815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.973815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.973815 (E_RNA) where: Base-Base interactions energy: -484.174 where: short stacking energy: -192.352 Base-Backbone interact. energy: -0.388 local terms energy: -229.412243 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -58.872 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -580.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194149 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.202 local terms energy: -209.729662 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -35.615 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -544.650492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650492 (E_RNA) where: Base-Base interactions energy: -337.892 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.705 local terms energy: -206.053238 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -37.678 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -480.409599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409599 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.763 local terms energy: -188.353534 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -25.204 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: 171 Temperature: 1.300000 Total energy: -261.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461493 (E_RNA) where: Base-Base interactions energy: -131.219 where: short stacking energy: -69.848 Base-Backbone interact. energy: -1.513 local terms energy: -128.729227 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: 7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -242.261534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.261534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.261534 (E_RNA) where: Base-Base interactions energy: -109.082 where: short stacking energy: -61.870 Base-Backbone interact. energy: -1.575 local terms energy: -131.604699 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: 8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -899.780056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.780056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.780056 (E_RNA) where: Base-Base interactions energy: -625.275 where: short stacking energy: -264.109 Base-Backbone interact. energy: -1.166 local terms energy: -273.338318 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -808.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.196631 (E_RNA) where: Base-Base interactions energy: -557.556 where: short stacking energy: -237.094 Base-Backbone interact. energy: -1.018 local terms energy: -249.622188 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -793.669820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.669820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.669820 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -235.391 Base-Backbone interact. energy: -1.212 local terms energy: -249.515111 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -70.646 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -788.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.349630 (E_RNA) where: Base-Base interactions energy: -531.542 where: short stacking energy: -234.175 Base-Backbone interact. energy: -0.617 local terms energy: -256.190095 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -73.156 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -736.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.605129 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -236.220 Base-Backbone interact. energy: -1.267 local terms energy: -236.789597 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -71.870 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -560.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920980 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.821 local terms energy: -223.220764 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -537.763943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763943 (E_RNA) where: Base-Base interactions energy: -326.002 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.273 local terms energy: -211.488658 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -35.372 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -464.455876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455876 (E_RNA) where: Base-Base interactions energy: -283.275 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.898 local terms energy: -180.282599 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -322.722284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.722284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.722284 (E_RNA) where: Base-Base interactions energy: -150.745 where: short stacking energy: -67.958 Base-Backbone interact. energy: -1.333 local terms energy: -170.644349 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: 3.654 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -199.858399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858399 (E_RNA) where: Base-Base interactions energy: -78.338 where: short stacking energy: -49.464 Base-Backbone interact. energy: 1.220 local terms energy: -122.739630 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: 6.716 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -897.586040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.586040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.586040 (E_RNA) where: Base-Base interactions energy: -620.471 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.231 local terms energy: -276.884405 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -82.409 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -820.686031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.686031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.686031 (E_RNA) where: Base-Base interactions energy: -551.609 where: short stacking energy: -248.701 Base-Backbone interact. energy: -1.326 local terms energy: -267.751187 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -77.359 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -795.157830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.157830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.157830 (E_RNA) where: Base-Base interactions energy: -527.409 where: short stacking energy: -222.525 Base-Backbone interact. energy: 2.247 local terms energy: -269.996003 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -71.447 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -778.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.307889 (E_RNA) where: Base-Base interactions energy: -522.000 where: short stacking energy: -229.857 Base-Backbone interact. energy: -1.359 local terms energy: -254.949274 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -73.251 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -701.489856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.489856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.489856 (E_RNA) where: Base-Base interactions energy: -468.743 where: short stacking energy: -204.430 Base-Backbone interact. energy: -2.091 local terms energy: -230.655584 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -589.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091775 (E_RNA) where: Base-Base interactions energy: -369.987 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.502 local terms energy: -218.603080 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -43.342 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -585.447860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447860 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.833 local terms energy: -200.169463 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -48.070 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -457.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.659250 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -132.212 Base-Backbone interact. energy: 0.103 local terms energy: -187.801790 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -18.116 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -299.866956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.866956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.866956 (E_RNA) where: Base-Base interactions energy: -158.117 where: short stacking energy: -60.267 Base-Backbone interact. energy: 2.284 local terms energy: -144.034669 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: 6.087 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -200.393297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.393297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.393297 (E_RNA) where: Base-Base interactions energy: -66.643 where: short stacking energy: -44.714 Base-Backbone interact. energy: 0.259 local terms energy: -134.009401 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: 7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -888.452013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.452013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.452013 (E_RNA) where: Base-Base interactions energy: -613.530 where: short stacking energy: -253.350 Base-Backbone interact. energy: 1.191 local terms energy: -276.113643 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -834.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.086830 (E_RNA) where: Base-Base interactions energy: -560.800 where: short stacking energy: -245.159 Base-Backbone interact. energy: 0.821 local terms energy: -274.108249 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -70.009 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: 174 Temperature: 1.000000 Total energy: -803.558237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.558237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.558237 (E_RNA) where: Base-Base interactions energy: -553.260 where: short stacking energy: -234.099 Base-Backbone interact. energy: 0.027 local terms energy: -250.325219 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -37.229 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -774.496582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.496582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.496582 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -228.682 Base-Backbone interact. energy: -0.393 local terms energy: -266.795158 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -74.672 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -667.913383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.913383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.913383 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -187.500 Base-Backbone interact. energy: -1.956 local terms energy: -239.976721 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -615.557918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557918 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -174.708 Base-Backbone interact. energy: 0.481 local terms energy: -200.444269 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -586.838944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.838944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838944 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.641 local terms energy: -218.433490 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -435.562009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.562009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.562009 (E_RNA) where: Base-Base interactions energy: -277.169 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.517 local terms energy: -157.876487 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -283.853311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.853311 (E_RNA) where: Base-Base interactions energy: -154.694 where: short stacking energy: -81.511 Base-Backbone interact. energy: 0.426 local terms energy: -129.585343 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -228.296111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.296111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.296111 (E_RNA) where: Base-Base interactions energy: -79.068 where: short stacking energy: -73.511 Base-Backbone interact. energy: 3.657 local terms energy: -152.884267 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -894.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.175803 (E_RNA) where: Base-Base interactions energy: -609.147 where: short stacking energy: -254.896 Base-Backbone interact. energy: -0.690 local terms energy: -284.339309 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -85.010 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -813.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.529863 (E_RNA) where: Base-Base interactions energy: -535.050 where: short stacking energy: -244.764 Base-Backbone interact. energy: -0.087 local terms energy: -278.392562 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -77.277 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -808.367882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.367882 (E_RNA) where: Base-Base interactions energy: -569.826 where: short stacking energy: -244.440 Base-Backbone interact. energy: -1.732 local terms energy: -236.809929 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -69.378 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -769.925949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.925949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.925949 (E_RNA) where: Base-Base interactions energy: -508.585 where: short stacking energy: -218.140 Base-Backbone interact. energy: -0.307 local terms energy: -261.033716 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -68.736 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -654.921076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.921076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.921076 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -200.591 Base-Backbone interact. energy: 0.095 local terms energy: -215.423085 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -52.861 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: 175 Temperature: 1.150000 Total energy: -625.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.548097 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -171.649 Base-Backbone interact. energy: 0.195 local terms energy: -207.823645 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -47.961 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -595.479181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479181 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -182.314 Base-Backbone interact. energy: -1.220 local terms energy: -213.512762 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -441.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987968 (E_RNA) where: Base-Base interactions energy: -268.558 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.499 local terms energy: -172.931256 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -19.628 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -251.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.440018 (E_RNA) where: Base-Base interactions energy: -117.960 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.984 local terms energy: -132.496660 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: 5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -211.562791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.562791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.562791 (E_RNA) where: Base-Base interactions energy: -62.424 where: short stacking energy: -54.133 Base-Backbone interact. energy: -1.344 local terms energy: -147.794033 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -904.032527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.032527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.032527 (E_RNA) where: Base-Base interactions energy: -620.222 where: short stacking energy: -251.515 Base-Backbone interact. energy: 0.104 local terms energy: -283.914093 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -81.405 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -812.066049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.066049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.066049 (E_RNA) where: Base-Base interactions energy: -554.948 where: short stacking energy: -244.340 Base-Backbone interact. energy: -0.963 local terms energy: -256.154444 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -68.933 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -799.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.697441 (E_RNA) where: Base-Base interactions energy: -553.530 where: short stacking energy: -250.013 Base-Backbone interact. energy: -0.528 local terms energy: -245.639231 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -751.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.385446 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -234.557 Base-Backbone interact. energy: -0.151 local terms energy: -234.685121 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -67.246 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -634.270005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.270005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.270005 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -173.873 Base-Backbone interact. energy: -2.538 local terms energy: -231.865601 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -578.947858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947858 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.375 local terms energy: -196.156030 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -626.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.699929 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -185.037 Base-Backbone interact. energy: 0.630 local terms energy: -224.416295 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -460.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617322 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.908 local terms energy: -175.765052 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -266.422108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.422108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.422108 (E_RNA) where: Base-Base interactions energy: -108.695 where: short stacking energy: -65.212 Base-Backbone interact. energy: -1.066 local terms energy: -156.660756 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -212.290327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.290327 (E_RNA) where: Base-Base interactions energy: -90.806 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.978 local terms energy: -120.506395 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -904.818805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.818805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.818805 (E_RNA) where: Base-Base interactions energy: -635.860 where: short stacking energy: -265.880 Base-Backbone interact. energy: -0.113 local terms energy: -268.846011 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -83.065 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -819.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.850563 (E_RNA) where: Base-Base interactions energy: -555.352 where: short stacking energy: -238.484 Base-Backbone interact. energy: -0.981 local terms energy: -263.517741 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -75.944 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -777.661911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.661911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.661911 (E_RNA) where: Base-Base interactions energy: -522.586 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.141 local terms energy: -254.934423 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -69.869 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -762.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.482270 (E_RNA) where: Base-Base interactions energy: -497.199 where: short stacking energy: -210.149 Base-Backbone interact. energy: -1.910 local terms energy: -263.373314 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -666.153617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.153617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.153617 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -196.950 Base-Backbone interact. energy: -0.955 local terms energy: -237.411384 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -609.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161033 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -186.771 Base-Backbone interact. energy: -1.307 local terms energy: -203.548325 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -51.955 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -533.053867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.053867 (E_RNA) where: Base-Base interactions energy: -325.914 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.864 local terms energy: -206.275917 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -463.970078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.970078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970078 (E_RNA) where: Base-Base interactions energy: -276.991 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.476 local terms energy: -186.503073 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -28.230 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -213.466662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.466662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.466662 (E_RNA) where: Base-Base interactions energy: -78.417 where: short stacking energy: -60.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.004127 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: 12.280 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: 177 Temperature: 1.350000 Total energy: -211.786142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786142 (E_RNA) where: Base-Base interactions energy: -78.950 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.281 local terms energy: -132.554881 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.377 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -827.809934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.809934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.809934 (E_RNA) where: Base-Base interactions energy: -560.908 where: short stacking energy: -245.783 Base-Backbone interact. energy: -0.908 local terms energy: -265.993568 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -80.003 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -887.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.784685 (E_RNA) where: Base-Base interactions energy: -605.810 where: short stacking energy: -263.865 Base-Backbone interact. energy: -0.210 local terms energy: -281.764404 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -787.884804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.884804 (E_RNA) where: Base-Base interactions energy: -524.886 where: short stacking energy: -230.202 Base-Backbone interact. energy: -0.377 local terms energy: -262.621220 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -69.418 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -763.831631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.831631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.831631 (E_RNA) where: Base-Base interactions energy: -513.203 where: short stacking energy: -232.514 Base-Backbone interact. energy: -0.975 local terms energy: -249.653160 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -72.670 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -672.825248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825248 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -193.911 Base-Backbone interact. energy: -0.543 local terms energy: -229.666358 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -650.055158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.055158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.055158 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -199.121 Base-Backbone interact. energy: -0.421 local terms energy: -227.987410 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -60.523 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -552.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606229 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -169.558 Base-Backbone interact. energy: -1.128 local terms energy: -218.511012 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -49.416 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: 178 Temperature: 1.250000 Total energy: -445.191048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.191048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.191048 (E_RNA) where: Base-Base interactions energy: -260.835 where: short stacking energy: -128.813 Base-Backbone interact. energy: 0.636 local terms energy: -184.992306 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -24.790 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -213.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.772963 (E_RNA) where: Base-Base interactions energy: -79.256 where: short stacking energy: -66.940 Base-Backbone interact. energy: -1.204 local terms energy: -133.312787 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 10.235 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -232.403009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.403009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.403009 (E_RNA) where: Base-Base interactions energy: -73.106 where: short stacking energy: -59.687 Base-Backbone interact. energy: 3.241 local terms energy: -162.537954 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: 3.111 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -843.418450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.418450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.418450 (E_RNA) where: Base-Base interactions energy: -569.414 where: short stacking energy: -246.908 Base-Backbone interact. energy: -0.387 local terms energy: -273.617135 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -76.442 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: 179 Temperature: 0.950000 Total energy: -875.755878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.755878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.755878 (E_RNA) where: Base-Base interactions energy: -618.265 where: short stacking energy: -260.987 Base-Backbone interact. energy: -0.102 local terms energy: -257.389195 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -86.619 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -783.915221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.915221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.915221 (E_RNA) where: Base-Base interactions energy: -524.282 where: short stacking energy: -239.389 Base-Backbone interact. energy: -1.131 local terms energy: -258.502805 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -76.330 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -743.253051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.253051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.253051 (E_RNA) where: Base-Base interactions energy: -491.676 where: short stacking energy: -212.187 Base-Backbone interact. energy: -0.659 local terms energy: -250.918124 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -72.034 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -673.965496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.965496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.965496 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.844 local terms energy: -245.070367 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -636.875742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875742 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -199.103 Base-Backbone interact. energy: -0.438 local terms energy: -233.391353 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -53.688 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -461.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.588114 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -132.376 Base-Backbone interact. energy: -1.501 local terms energy: -207.811492 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -35.788 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -449.655137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.655137 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.719 local terms energy: -180.977271 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -33.316 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: 179 Temperature: 1.300000 Total energy: -242.192319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.192319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.192319 (E_RNA) where: Base-Base interactions energy: -105.885 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.686 local terms energy: -135.621569 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: 8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -224.032209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.032209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.032209 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -49.769 Base-Backbone interact. energy: -2.256 local terms energy: -151.103702 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -895.694635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.694635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.694635 (E_RNA) where: Base-Base interactions energy: -606.952 where: short stacking energy: -256.885 Base-Backbone interact. energy: -0.240 local terms energy: -288.501825 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -82.461 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -823.714228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.714228 (E_RNA) where: Base-Base interactions energy: -563.140 where: short stacking energy: -234.214 Base-Backbone interact. energy: -1.023 local terms energy: -259.551838 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -825.732639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.732639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.732639 (E_RNA) where: Base-Base interactions energy: -564.275 where: short stacking energy: -249.521 Base-Backbone interact. energy: -1.594 local terms energy: -259.864149 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -769.964333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.964333 (E_RNA) where: Base-Base interactions energy: -516.036 where: short stacking energy: -218.799 Base-Backbone interact. energy: 0.037 local terms energy: -253.965588 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -670.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.737106 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -210.168 Base-Backbone interact. energy: 1.799 local terms energy: -231.296911 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -68.777 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -607.886176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886176 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -179.083 Base-Backbone interact. energy: -0.511 local terms energy: -223.323754 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -53.508 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -472.273783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.273783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.273783 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -138.024 Base-Backbone interact. energy: -3.077 local terms energy: -177.742725 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -33.653 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -439.600089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.600089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.600089 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -128.543 Base-Backbone interact. energy: -2.204 local terms energy: -175.179884 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -30.328 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -259.322840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.322840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.322840 (E_RNA) where: Base-Base interactions energy: -105.307 where: short stacking energy: -91.159 Base-Backbone interact. energy: -0.375 local terms energy: -153.640989 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -2.475 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -212.241453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.241453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241453 (E_RNA) where: Base-Base interactions energy: -84.017 where: short stacking energy: -66.563 Base-Backbone interact. energy: 1.823 local terms energy: -130.046960 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -907.359746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.359746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.359746 (E_RNA) where: Base-Base interactions energy: -620.280 where: short stacking energy: -255.632 Base-Backbone interact. energy: -0.389 local terms energy: -286.690110 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -85.821 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -833.549234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.549234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.549234 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -253.312 Base-Backbone interact. energy: -0.448 local terms energy: -265.244337 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -36.972 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -837.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.110922 (E_RNA) where: Base-Base interactions energy: -565.036 where: short stacking energy: -254.814 Base-Backbone interact. energy: -1.337 local terms energy: -270.738762 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -763.129586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.129586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.129586 (E_RNA) where: Base-Base interactions energy: -513.666 where: short stacking energy: -217.899 Base-Backbone interact. energy: -1.065 local terms energy: -248.398561 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -643.351742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.351742 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -196.656 Base-Backbone interact. energy: -0.161 local terms energy: -236.668085 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -558.168714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168714 (E_RNA) where: Base-Base interactions energy: -354.187 where: short stacking energy: -172.524 Base-Backbone interact. energy: 2.474 local terms energy: -206.456050 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -46.999 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -546.065941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065941 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.207 local terms energy: -196.979347 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.730 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -441.381511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.381511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381511 (E_RNA) where: Base-Base interactions energy: -272.552 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.729 local terms energy: -168.100629 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -29.916 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -237.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.371053 (E_RNA) where: Base-Base interactions energy: -89.191 where: short stacking energy: -60.001 Base-Backbone interact. energy: 2.377 local terms energy: -150.556896 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -19.766 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -206.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.173987 (E_RNA) where: Base-Base interactions energy: -82.763 where: short stacking energy: -66.477 Base-Backbone interact. energy: 2.304 local terms energy: -125.714350 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -830.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.392977 (E_RNA) where: Base-Base interactions energy: -554.716 where: short stacking energy: -241.219 Base-Backbone interact. energy: -0.621 local terms energy: -275.056030 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -70.983 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -877.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.034650 (E_RNA) where: Base-Base interactions energy: -610.352 where: short stacking energy: -267.991 Base-Backbone interact. energy: -0.637 local terms energy: -266.045709 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -82.715 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -838.683542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.683542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.683542 (E_RNA) where: Base-Base interactions energy: -575.920 where: short stacking energy: -251.892 Base-Backbone interact. energy: -2.046 local terms energy: -260.717070 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -78.695 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -765.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.402111 (E_RNA) where: Base-Base interactions energy: -529.831 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.301 local terms energy: -235.270685 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -67.180 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -639.045196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.045196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.045196 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -190.556 Base-Backbone interact. energy: -0.028 local terms energy: -229.710355 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.719 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -547.246617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246617 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.585 local terms energy: -202.620828 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -32.515 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -537.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801905 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.956 local terms energy: -200.309707 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -31.952 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -415.900767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.900767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.900767 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -115.468 Base-Backbone interact. energy: -1.132 local terms energy: -190.431235 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -246.039713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.039713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.039713 (E_RNA) where: Base-Base interactions energy: -96.676 where: short stacking energy: -53.792 Base-Backbone interact. energy: -1.364 local terms energy: -147.999474 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -205.049587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.049587 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.899 local terms energy: -133.977899 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: 4.724 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -820.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.796886 (E_RNA) where: Base-Base interactions energy: -558.304 where: short stacking energy: -256.380 Base-Backbone interact. energy: -2.180 local terms energy: -260.313505 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -70.783 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -888.946054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.946054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.946054 (E_RNA) where: Base-Base interactions energy: -617.636 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.073 local terms energy: -271.237084 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -78.104 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -837.159895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.159895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.159895 (E_RNA) where: Base-Base interactions energy: -570.553 where: short stacking energy: -244.109 Base-Backbone interact. energy: -2.142 local terms energy: -264.465030 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -71.692 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -782.964341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.964341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.964341 (E_RNA) where: Base-Base interactions energy: -528.740 where: short stacking energy: -224.680 Base-Backbone interact. energy: -2.957 local terms energy: -251.267992 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -73.853 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -664.138365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.138365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.138365 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -187.526 Base-Backbone interact. energy: -0.836 local terms energy: -213.293620 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.135 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -572.450128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450128 (E_RNA) where: Base-Base interactions energy: -359.610 where: short stacking energy: -164.087 Base-Backbone interact. energy: 0.414 local terms energy: -213.254771 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -527.879416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.879416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879416 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -158.013 Base-Backbone interact. energy: 1.044 local terms energy: -188.059524 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -23.032 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -414.757676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757676 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.240 local terms energy: -176.164121 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -29.074 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -266.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.135100 (E_RNA) where: Base-Base interactions energy: -119.793 where: short stacking energy: -77.718 Base-Backbone interact. energy: -0.965 local terms energy: -145.376652 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: 2.802 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -206.662520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.662520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.662520 (E_RNA) where: Base-Base interactions energy: -77.434 where: short stacking energy: -56.437 Base-Backbone interact. energy: 0.269 local terms energy: -129.497643 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: 16.836 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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -899.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.574027 (E_RNA) where: Base-Base interactions energy: -633.133 where: short stacking energy: -251.343 Base-Backbone interact. energy: -0.322 local terms energy: -266.118986 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -809.549371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.549371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.549371 (E_RNA) where: Base-Base interactions energy: -539.087 where: short stacking energy: -230.226 Base-Backbone interact. energy: -0.292 local terms energy: -270.170354 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -37.724 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -842.818892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.818892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.818892 (E_RNA) where: Base-Base interactions energy: -578.110 where: short stacking energy: -257.717 Base-Backbone interact. energy: -0.760 local terms energy: -263.948955 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -78.810 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -776.506931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.506931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.506931 (E_RNA) where: Base-Base interactions energy: -530.644 where: short stacking energy: -225.382 Base-Backbone interact. energy: -0.268 local terms energy: -245.595092 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -644.692744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.692744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.692744 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -194.502 Base-Backbone interact. energy: 0.589 local terms energy: -232.413697 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -610.814874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.814874 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -161.226 Base-Backbone interact. energy: -1.581 local terms energy: -210.090469 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -44.647 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -531.220235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220235 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -161.737 Base-Backbone interact. energy: -1.187 local terms energy: -185.297346 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -32.461 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -406.484882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.484882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484882 (E_RNA) where: Base-Base interactions energy: -244.650 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.938 local terms energy: -160.897114 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -223.424632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.424632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424632 (E_RNA) where: Base-Base interactions energy: -89.944 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.078 local terms energy: -133.402571 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -222.939512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.939512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.939512 (E_RNA) where: Base-Base interactions energy: -80.267 where: short stacking energy: -54.560 Base-Backbone interact. energy: -1.230 local terms energy: -141.442303 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -921.203729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.203729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203729 (E_RNA) where: Base-Base interactions energy: -631.476 where: short stacking energy: -251.506 Base-Backbone interact. energy: 0.228 local terms energy: -289.955154 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -857.084021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.084021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.084021 (E_RNA) where: Base-Base interactions energy: -589.068 where: short stacking energy: -262.581 Base-Backbone interact. energy: -0.086 local terms energy: -267.929105 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -796.299475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.299475 (E_RNA) where: Base-Base interactions energy: -534.194 where: short stacking energy: -229.138 Base-Backbone interact. energy: -2.119 local terms energy: -259.986313 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -70.262 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -763.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.722619 (E_RNA) where: Base-Base interactions energy: -520.714 where: short stacking energy: -222.962 Base-Backbone interact. energy: -0.919 local terms energy: -242.089540 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -60.014 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: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -657.857274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.857274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857274 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -208.881 Base-Backbone interact. energy: 0.704 local terms energy: -239.293820 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -629.678010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.678010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.678010 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -194.652 Base-Backbone interact. energy: -0.729 local terms energy: -204.153808 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.285 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -471.681110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.681110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.681110 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -142.094 Base-Backbone interact. energy: 0.463 local terms energy: -189.082485 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -421.804226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.804226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804226 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -136.581 Base-Backbone interact. energy: 0.025 local terms energy: -188.895075 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -36.240 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -236.299919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.299919 (E_RNA) where: Base-Base interactions energy: -85.459 where: short stacking energy: -78.041 Base-Backbone interact. energy: -1.445 local terms energy: -149.396502 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -214.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339962 (E_RNA) where: Base-Base interactions energy: -72.758 where: short stacking energy: -50.966 Base-Backbone interact. energy: 0.114 local terms energy: -141.695769 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: 4.012 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -894.199428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.199428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.199428 (E_RNA) where: Base-Base interactions energy: -612.285 where: short stacking energy: -253.653 Base-Backbone interact. energy: -0.771 local terms energy: -281.143018 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -80.622 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -844.520640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.520640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.520640 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -253.731 Base-Backbone interact. energy: -0.764 local terms energy: -263.002210 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -79.222 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: 186 Temperature: 1.000000 Total energy: -803.077013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.077013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.077013 (E_RNA) where: Base-Base interactions energy: -546.622 where: short stacking energy: -231.218 Base-Backbone interact. energy: 0.071 local terms energy: -256.525855 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -68.845 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: 186 Temperature: 1.050000 Total energy: -764.656186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.656186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.656186 (E_RNA) where: Base-Base interactions energy: -537.869 where: short stacking energy: -222.191 Base-Backbone interact. energy: 1.114 local terms energy: -227.901179 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -59.553 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -656.748731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.748731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.748731 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.824 local terms energy: -220.411558 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -620.794598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.794598 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -191.431 Base-Backbone interact. energy: -1.142 local terms energy: -224.958945 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -53.690 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -482.741358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.741358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741358 (E_RNA) where: Base-Base interactions energy: -297.672 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.913 local terms energy: -184.156214 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -425.940198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.940198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.940198 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -119.319 Base-Backbone interact. energy: -1.479 local terms energy: -174.307964 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -19.035 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -236.535678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.535678 (E_RNA) where: Base-Base interactions energy: -88.567 where: short stacking energy: -75.617 Base-Backbone interact. energy: 1.831 local terms energy: -149.799979 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -4.744 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -216.965360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.965360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965360 (E_RNA) where: Base-Base interactions energy: -68.842 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.168 local terms energy: -147.956117 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 0.605 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -889.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.949391 (E_RNA) where: Base-Base interactions energy: -604.909 where: short stacking energy: -251.401 Base-Backbone interact. energy: -0.778 local terms energy: -284.262735 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -856.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.097856 (E_RNA) where: Base-Base interactions energy: -570.471 where: short stacking energy: -250.044 Base-Backbone interact. energy: -0.054 local terms energy: -285.572918 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -46.272 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -803.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.539839 (E_RNA) where: Base-Base interactions energy: -541.169 where: short stacking energy: -230.686 Base-Backbone interact. energy: -1.281 local terms energy: -261.089692 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -69.040 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -760.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.266789 (E_RNA) where: Base-Base interactions energy: -511.453 where: short stacking energy: -219.928 Base-Backbone interact. energy: -1.629 local terms energy: -247.184204 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -57.448 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -609.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875174 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.428 local terms energy: -222.118844 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -630.814127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.814127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.814127 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -180.456 Base-Backbone interact. energy: -1.173 local terms energy: -223.697173 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -55.622 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -467.263540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.263540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.263540 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.292 local terms energy: -199.950937 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -39.430 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -388.305257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.305257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.305257 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -91.215 Base-Backbone interact. energy: 1.162 local terms energy: -159.830687 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.325 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -237.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.492446 (E_RNA) where: Base-Base interactions energy: -95.937 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.725 local terms energy: -140.829673 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: 6.278 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -214.242404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.242404 (E_RNA) where: Base-Base interactions energy: -59.419 where: short stacking energy: -59.458 Base-Backbone interact. energy: 0.218 local terms energy: -155.041321 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -893.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.138542 (E_RNA) where: Base-Base interactions energy: -608.256 where: short stacking energy: -262.902 Base-Backbone interact. energy: 1.244 local terms energy: -286.126850 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -828.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.859003 (E_RNA) where: Base-Base interactions energy: -573.138 where: short stacking energy: -246.800 Base-Backbone interact. energy: 0.124 local terms energy: -255.844370 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -791.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.842540 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.768 local terms energy: -255.779791 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -63.548 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -803.376175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.376175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.376175 (E_RNA) where: Base-Base interactions energy: -538.904 where: short stacking energy: -236.591 Base-Backbone interact. energy: -1.944 local terms energy: -262.529126 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -643.631946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.631946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.631946 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.689 local terms energy: -209.838212 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -53.964 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -610.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688073 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.673 local terms energy: -218.120129 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -45.422 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -470.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.905020 (E_RNA) where: Base-Base interactions energy: -275.442 where: short stacking energy: -127.266 Base-Backbone interact. energy: 0.761 local terms energy: -196.223663 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -390.529152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529152 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.711 local terms energy: -162.819051 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -229.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.928135 (E_RNA) where: Base-Base interactions energy: -104.076 where: short stacking energy: -51.043 Base-Backbone interact. energy: 2.442 local terms energy: -128.293729 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: 11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -218.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.130547 (E_RNA) where: Base-Base interactions energy: -73.688 where: short stacking energy: -66.556 Base-Backbone interact. energy: -1.224 local terms energy: -143.218427 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: 3.623 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -887.044943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.044943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.044943 (E_RNA) where: Base-Base interactions energy: -613.794 where: short stacking energy: -255.769 Base-Backbone interact. energy: -0.178 local terms energy: -273.072864 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -81.575 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -837.650353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.650353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.650353 (E_RNA) where: Base-Base interactions energy: -572.869 where: short stacking energy: -248.219 Base-Backbone interact. energy: -0.152 local terms energy: -264.629716 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -75.071 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -777.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.016561 (E_RNA) where: Base-Base interactions energy: -529.042 where: short stacking energy: -213.469 Base-Backbone interact. energy: 0.428 local terms energy: -248.403280 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -63.483 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -800.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.489209 (E_RNA) where: Base-Base interactions energy: -542.806 where: short stacking energy: -238.195 Base-Backbone interact. energy: -0.473 local terms energy: -257.210254 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -71.730 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -628.884851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.884851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.884851 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -172.550 Base-Backbone interact. energy: 0.995 local terms energy: -218.288452 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -624.948734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.948734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.948734 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -185.951 Base-Backbone interact. energy: -0.799 local terms energy: -218.320859 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -57.336 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -446.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.719962 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.133 local terms energy: -184.707717 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -33.483 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -377.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341980 (E_RNA) where: Base-Base interactions energy: -219.842 where: short stacking energy: -123.325 Base-Backbone interact. energy: 0.514 local terms energy: -158.013449 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -232.421517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.421517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421517 (E_RNA) where: Base-Base interactions energy: -81.284 where: short stacking energy: -74.947 Base-Backbone interact. energy: 0.230 local terms energy: -151.368006 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -213.347460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.347460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.347460 (E_RNA) where: Base-Base interactions energy: -71.158 where: short stacking energy: -63.115 Base-Backbone interact. energy: 1.261 local terms energy: -143.450148 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -902.115484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.115484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.115484 (E_RNA) where: Base-Base interactions energy: -611.386 where: short stacking energy: -257.435 Base-Backbone interact. energy: -0.227 local terms energy: -290.502866 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -85.679 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: 190 Temperature: 0.950000 Total energy: -834.381283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.381283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.381283 (E_RNA) where: Base-Base interactions energy: -567.165 where: short stacking energy: -241.095 Base-Backbone interact. energy: 0.470 local terms energy: -267.686099 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -798.643542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.643542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.643542 (E_RNA) where: Base-Base interactions energy: -539.916 where: short stacking energy: -234.297 Base-Backbone interact. energy: -1.189 local terms energy: -257.539172 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -69.634 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: 190 Temperature: 1.050000 Total energy: -776.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.052412 (E_RNA) where: Base-Base interactions energy: -525.593 where: short stacking energy: -224.975 Base-Backbone interact. energy: -0.873 local terms energy: -249.585898 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -63.377 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -662.423992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.423992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.423992 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -194.513 Base-Backbone interact. energy: -0.688 local terms energy: -239.371046 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -58.772 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -624.657855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.657855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657855 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -175.376 Base-Backbone interact. energy: 1.216 local terms energy: -220.254834 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -468.197402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.197402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.197402 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -127.692 Base-Backbone interact. energy: 0.936 local terms energy: -165.997323 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -281.311475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.311475 (E_RNA) where: Base-Base interactions energy: -124.051 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.957 local terms energy: -156.304005 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -233.452771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.452771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.452771 (E_RNA) where: Base-Base interactions energy: -84.481 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.682 local terms energy: -148.290109 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -9.266 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -225.994907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.994907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.994907 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -57.851 Base-Backbone interact. energy: -1.281 local terms energy: -151.031368 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -905.387212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.387212 (E_RNA) where: Base-Base interactions energy: -622.873 where: short stacking energy: -261.132 Base-Backbone interact. energy: -0.589 local terms energy: -281.924829 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -83.404 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -835.809725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.809725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.809725 (E_RNA) where: Base-Base interactions energy: -563.038 where: short stacking energy: -239.871 Base-Backbone interact. energy: -0.461 local terms energy: -272.311080 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -73.726 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -822.683347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.683347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.683347 (E_RNA) where: Base-Base interactions energy: -557.672 where: short stacking energy: -237.125 Base-Backbone interact. energy: -0.830 local terms energy: -264.181079 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -73.697 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -762.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.167119 (E_RNA) where: Base-Base interactions energy: -519.168 where: short stacking energy: -218.917 Base-Backbone interact. energy: -1.034 local terms energy: -241.964318 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -656.743490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.743490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.743490 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.617 local terms energy: -235.510476 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -624.826932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.826932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.826932 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -192.213 Base-Backbone interact. energy: -0.984 local terms energy: -227.697221 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -470.363569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.363569 (E_RNA) where: Base-Base interactions energy: -287.221 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.571 local terms energy: -182.571829 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -259.750041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.750041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.750041 (E_RNA) where: Base-Base interactions energy: -105.721 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.790 local terms energy: -153.239580 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: 1.643 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -231.609663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609663 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -60.453 Base-Backbone interact. energy: -1.301 local terms energy: -160.090386 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -210.170494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.170494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170494 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -74.182 Base-Backbone interact. energy: 0.371 local terms energy: -110.849529 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.799 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: 192 Temperature: 0.900000 Total energy: -892.892597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.892597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.892597 (E_RNA) where: Base-Base interactions energy: -620.931 where: short stacking energy: -266.124 Base-Backbone interact. energy: -0.026 local terms energy: -271.935724 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -83.817 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -829.197509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.197509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.197509 (E_RNA) where: Base-Base interactions energy: -562.273 where: short stacking energy: -257.834 Base-Backbone interact. energy: 1.260 local terms energy: -268.184886 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -74.314 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -809.340762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.340762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.340762 (E_RNA) where: Base-Base interactions energy: -556.965 where: short stacking energy: -245.573 Base-Backbone interact. energy: -0.110 local terms energy: -252.265583 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -63.991 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -787.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.655808 (E_RNA) where: Base-Base interactions energy: -537.305 where: short stacking energy: -223.490 Base-Backbone interact. energy: -0.515 local terms energy: -249.835873 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -676.638222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.638222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.638222 (E_RNA) where: Base-Base interactions energy: -467.411 where: short stacking energy: -197.360 Base-Backbone interact. energy: 1.141 local terms energy: -210.368129 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -46.313 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -596.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.408087 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.294 local terms energy: -226.720382 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -49.676 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -494.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080446 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -143.428 Base-Backbone interact. energy: -1.266 local terms energy: -179.362265 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -268.107991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.107991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.107991 (E_RNA) where: Base-Base interactions energy: -111.234 where: short stacking energy: -83.772 Base-Backbone interact. energy: -2.165 local terms energy: -154.708771 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -216.541712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.541712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.541712 (E_RNA) where: Base-Base interactions energy: -75.359 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.325 local terms energy: -140.858067 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: 3.784 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -198.906466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.906466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.906466 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -38.990 Base-Backbone interact. energy: -1.316 local terms energy: -117.790121 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: 21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -897.056664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.056664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.056664 (E_RNA) where: Base-Base interactions energy: -614.184 where: short stacking energy: -259.285 Base-Backbone interact. energy: -0.287 local terms energy: -282.585116 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -830.426807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.426807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.426807 (E_RNA) where: Base-Base interactions energy: -576.578 where: short stacking energy: -239.963 Base-Backbone interact. energy: 0.678 local terms energy: -254.527120 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -73.554 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -805.616205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.616205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.616205 (E_RNA) where: Base-Base interactions energy: -540.602 where: short stacking energy: -255.379 Base-Backbone interact. energy: -0.417 local terms energy: -264.596572 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -765.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.575432 (E_RNA) where: Base-Base interactions energy: -532.942 where: short stacking energy: -229.386 Base-Backbone interact. energy: 1.206 local terms energy: -233.839521 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -60.459 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -655.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.991817 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -183.680 Base-Backbone interact. energy: 0.138 local terms energy: -227.026538 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -630.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.909212 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -170.059 Base-Backbone interact. energy: 0.725 local terms energy: -227.341725 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -484.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.993304 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -122.764 Base-Backbone interact. energy: -1.089 local terms energy: -188.509910 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -247.792100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.792100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.792100 (E_RNA) where: Base-Base interactions energy: -95.550 where: short stacking energy: -70.733 Base-Backbone interact. energy: -1.373 local terms energy: -150.868475 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.581 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -255.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.934804 (E_RNA) where: Base-Base interactions energy: -104.381 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.965 local terms energy: -150.588334 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -216.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.268597 (E_RNA) where: Base-Base interactions energy: -69.341 where: short stacking energy: -42.946 Base-Backbone interact. energy: -1.045 local terms energy: -145.882973 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -25.623 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -895.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.777055 (E_RNA) where: Base-Base interactions energy: -609.149 where: short stacking energy: -266.087 Base-Backbone interact. energy: -0.056 local terms energy: -286.572676 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -82.202 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -847.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.944463 (E_RNA) where: Base-Base interactions energy: -575.188 where: short stacking energy: -252.281 Base-Backbone interact. energy: 0.003 local terms energy: -272.759166 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -77.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -800.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.310497 (E_RNA) where: Base-Base interactions energy: -550.058 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.596 local terms energy: -249.656557 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -70.548 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -794.022665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.022665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.022665 (E_RNA) where: Base-Base interactions energy: -544.602 where: short stacking energy: -230.586 Base-Backbone interact. energy: -0.468 local terms energy: -248.952417 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -651.970120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.970120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.970120 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -177.198 Base-Backbone interact. energy: 1.979 local terms energy: -221.364027 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -608.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754546 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.835 local terms energy: -219.393468 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -51.099 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -502.452460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.452460 (E_RNA) where: Base-Base interactions energy: -308.996 where: short stacking energy: -157.123 Base-Backbone interact. energy: 3.177 local terms energy: -196.632894 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -241.054777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.054777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.054777 (E_RNA) where: Base-Base interactions energy: -81.397 where: short stacking energy: -73.566 Base-Backbone interact. energy: 2.290 local terms energy: -161.947154 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -225.282047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.282047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282047 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -72.093 Base-Backbone interact. energy: -0.145 local terms energy: -147.349563 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -240.570985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.570985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.570985 (E_RNA) where: Base-Base interactions energy: -107.962 where: short stacking energy: -67.224 Base-Backbone interact. energy: -1.934 local terms energy: -130.674641 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: 5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -891.385142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.385142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.385142 (E_RNA) where: Base-Base interactions energy: -605.214 where: short stacking energy: -259.843 Base-Backbone interact. energy: -0.575 local terms energy: -285.596419 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -41.900 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -842.212289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.212289 (E_RNA) where: Base-Base interactions energy: -565.159 where: short stacking energy: -249.604 Base-Backbone interact. energy: -0.954 local terms energy: -276.099097 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -78.952 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -808.968028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.968028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.968028 (E_RNA) where: Base-Base interactions energy: -548.222 where: short stacking energy: -237.978 Base-Backbone interact. energy: -2.358 local terms energy: -258.387414 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -790.534502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.534502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.534502 (E_RNA) where: Base-Base interactions energy: -536.982 where: short stacking energy: -254.010 Base-Backbone interact. energy: -0.652 local terms energy: -252.900134 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -76.430 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -623.553974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.553974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.553974 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.843 local terms energy: -230.311895 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -612.491079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.491079 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -164.728 Base-Backbone interact. energy: 0.401 local terms energy: -208.938612 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -40.290 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -498.212397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212397 (E_RNA) where: Base-Base interactions energy: -298.629 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.775 local terms energy: -198.808641 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -241.137577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.137577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.137577 (E_RNA) where: Base-Base interactions energy: -87.154 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.737 local terms energy: -153.246625 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -232.765868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.765868 (E_RNA) where: Base-Base interactions energy: -82.720 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.380 local terms energy: -149.665810 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: 2.064 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -229.985370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.985370 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -63.382 Base-Backbone interact. energy: -2.274 local terms energy: -154.280992 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -914.942441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.942441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.942441 (E_RNA) where: Base-Base interactions energy: -643.360 where: short stacking energy: -274.087 Base-Backbone interact. energy: -0.051 local terms energy: -271.531573 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -81.983 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: 196 Temperature: 0.950000 Total energy: -851.057706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.057706 (E_RNA) where: Base-Base interactions energy: -591.395 where: short stacking energy: -251.861 Base-Backbone interact. energy: 1.459 local terms energy: -261.121772 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -74.625 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -811.904793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.904793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.904793 (E_RNA) where: Base-Base interactions energy: -543.359 where: short stacking energy: -248.789 Base-Backbone interact. energy: -0.665 local terms energy: -267.881060 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -78.980 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: 196 Temperature: 1.050000 Total energy: -793.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.063891 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -232.134 Base-Backbone interact. energy: -0.825 local terms energy: -263.096194 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -627.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.866644 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -175.125 Base-Backbone interact. energy: -1.472 local terms energy: -207.736818 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -50.855 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -613.367746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367746 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -179.940 Base-Backbone interact. energy: 0.232 local terms energy: -225.161949 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -53.465 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -479.299121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.299121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.299121 (E_RNA) where: Base-Base interactions energy: -285.349 where: short stacking energy: -143.369 Base-Backbone interact. energy: 2.096 local terms energy: -196.045736 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -32.431 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -234.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.952803 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.086 local terms energy: -160.836780 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -223.992950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.992950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.992950 (E_RNA) where: Base-Base interactions energy: -97.103 where: short stacking energy: -69.109 Base-Backbone interact. energy: 1.178 local terms energy: -128.068086 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: 2.160 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -216.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.517150 (E_RNA) where: Base-Base interactions energy: -85.236 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.697 local terms energy: -130.584628 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -910.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.611339 (E_RNA) where: Base-Base interactions energy: -635.368 where: short stacking energy: -265.418 Base-Backbone interact. energy: -0.293 local terms energy: -274.950029 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -79.925 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -858.260530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.260530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.260530 (E_RNA) where: Base-Base interactions energy: -587.138 where: short stacking energy: -249.231 Base-Backbone interact. energy: -0.801 local terms energy: -270.321161 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -810.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.688305 (E_RNA) where: Base-Base interactions energy: -547.255 where: short stacking energy: -214.904 Base-Backbone interact. energy: -0.900 local terms energy: -262.533509 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -60.853 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: 197 Temperature: 1.050000 Total energy: -796.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.666947 (E_RNA) where: Base-Base interactions energy: -553.273 where: short stacking energy: -224.013 Base-Backbone interact. energy: -0.173 local terms energy: -243.220952 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -67.738 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -667.952671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.952671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.952671 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -189.412 Base-Backbone interact. energy: -0.769 local terms energy: -244.631542 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -617.218860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.218860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218860 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -185.080 Base-Backbone interact. energy: 1.293 local terms energy: -215.225226 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -537.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624140 (E_RNA) where: Base-Base interactions energy: -353.579 where: short stacking energy: -152.190 Base-Backbone interact. energy: -2.330 local terms energy: -181.715040 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -299.897239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.897239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.897239 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -88.211 Base-Backbone interact. energy: -1.407 local terms energy: -148.485769 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -239.649692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.649692 (E_RNA) where: Base-Base interactions energy: -102.514 where: short stacking energy: -44.415 Base-Backbone interact. energy: -1.854 local terms energy: -135.281395 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -217.499477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.499477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.499477 (E_RNA) where: Base-Base interactions energy: -96.738 where: short stacking energy: -61.779 Base-Backbone interact. energy: 0.211 local terms energy: -120.971860 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -11.013 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -895.039487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.039487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.039487 (E_RNA) where: Base-Base interactions energy: -626.402 where: short stacking energy: -257.284 Base-Backbone interact. energy: -0.402 local terms energy: -268.235343 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -863.361285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.361285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.361285 (E_RNA) where: Base-Base interactions energy: -581.111 where: short stacking energy: -241.570 Base-Backbone interact. energy: -1.697 local terms energy: -280.553278 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -79.186 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -784.576908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.576908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.576908 (E_RNA) where: Base-Base interactions energy: -531.364 where: short stacking energy: -225.723 Base-Backbone interact. energy: -1.781 local terms energy: -251.431875 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -70.979 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -778.364781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.364781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.364781 (E_RNA) where: Base-Base interactions energy: -540.882 where: short stacking energy: -223.203 Base-Backbone interact. energy: -1.146 local terms energy: -236.336561 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -60.406 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -640.007742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.007742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.007742 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -190.942 Base-Backbone interact. energy: -1.645 local terms energy: -230.936991 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -626.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.844371 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -190.402 Base-Backbone interact. energy: 0.733 local terms energy: -211.090703 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -55.073 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -526.796127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.796127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.796127 (E_RNA) where: Base-Base interactions energy: -333.738 where: short stacking energy: -142.770 Base-Backbone interact. energy: 1.390 local terms energy: -194.448102 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -28.685 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -355.704738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704738 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.744 local terms energy: -178.897146 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -9.822 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -237.455338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.455338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.455338 (E_RNA) where: Base-Base interactions energy: -114.843 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.921 local terms energy: -121.691574 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: 2.199 tors. eta vs tors. theta energy: 3.215 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -204.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.135892 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.499 local terms energy: -150.400208 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 14.005 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -889.599255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.599255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.599255 (E_RNA) where: Base-Base interactions energy: -615.246 where: short stacking energy: -256.487 Base-Backbone interact. energy: -0.154 local terms energy: -274.199355 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -76.413 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -860.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.502968 (E_RNA) where: Base-Base interactions energy: -591.811 where: short stacking energy: -259.434 Base-Backbone interact. energy: -1.062 local terms energy: -267.629220 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -81.705 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: 199 Temperature: 1.000000 Total energy: -800.108982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.108982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.108982 (E_RNA) where: Base-Base interactions energy: -532.478 where: short stacking energy: -244.486 Base-Backbone interact. energy: -0.959 local terms energy: -266.672565 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -72.273 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -780.242969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.242969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.242969 (E_RNA) where: Base-Base interactions energy: -529.768 where: short stacking energy: -242.328 Base-Backbone interact. energy: -1.745 local terms energy: -248.730252 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -69.533 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -682.323437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.323437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.323437 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.988 local terms energy: -227.817197 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -50.188 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -634.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.489316 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -187.009 Base-Backbone interact. energy: -0.141 local terms energy: -223.854936 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -50.028 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -550.350976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350976 (E_RNA) where: Base-Base interactions energy: -324.293 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.311 local terms energy: -225.746905 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -44.037 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -391.166362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166362 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -110.053 Base-Backbone interact. energy: 2.154 local terms energy: -162.178723 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -8.811 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -218.289881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.289881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.289881 (E_RNA) where: Base-Base interactions energy: -80.265 where: short stacking energy: -49.625 Base-Backbone interact. energy: 2.322 local terms energy: -140.347603 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -0.010 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -232.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455617 (E_RNA) where: Base-Base interactions energy: -101.105 where: short stacking energy: -68.168 Base-Backbone interact. energy: 2.376 local terms energy: -133.726301 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -13.053 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -894.800550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.800550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.800550 (E_RNA) where: Base-Base interactions energy: -620.546 where: short stacking energy: -253.251 Base-Backbone interact. energy: 0.748 local terms energy: -275.002424 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -77.777 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -870.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.724953 (E_RNA) where: Base-Base interactions energy: -596.874 where: short stacking energy: -255.843 Base-Backbone interact. energy: -0.681 local terms energy: -273.169803 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -795.497297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.497297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.497297 (E_RNA) where: Base-Base interactions energy: -540.904 where: short stacking energy: -232.776 Base-Backbone interact. energy: -0.549 local terms energy: -254.044436 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -68.397 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -781.132492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.132492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.132492 (E_RNA) where: Base-Base interactions energy: -535.688 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.741 local terms energy: -243.702654 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -645.409257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.409257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.409257 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.428 local terms energy: -222.704103 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -632.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.532935 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.404 local terms energy: -216.920439 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -46.901 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -506.306345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306345 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.065 local terms energy: -186.574124 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -41.703 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -390.159520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159520 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -117.262 Base-Backbone interact. energy: 2.731 local terms energy: -167.714968 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -261.792077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.792077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.792077 (E_RNA) where: Base-Base interactions energy: -110.432 where: short stacking energy: -63.989 Base-Backbone interact. energy: -1.262 local terms energy: -150.097509 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: 4.765 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: 200 Temperature: 1.350000 Total energy: -208.440726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.440726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.440726 (E_RNA) where: Base-Base interactions energy: -79.181 where: short stacking energy: -65.661 Base-Backbone interact. energy: 2.090 local terms energy: -131.349822 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 4.514 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -904.653448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.653448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.653448 (E_RNA) where: Base-Base interactions energy: -643.059 where: short stacking energy: -255.513 Base-Backbone interact. energy: 1.825 local terms energy: -263.419500 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -78.144 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -861.806338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.806338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.806338 (E_RNA) where: Base-Base interactions energy: -585.523 where: short stacking energy: -265.466 Base-Backbone interact. energy: 0.844 local terms energy: -277.127454 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -84.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -822.902212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.902212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.902212 (E_RNA) where: Base-Base interactions energy: -560.224 where: short stacking energy: -246.673 Base-Backbone interact. energy: -0.852 local terms energy: -261.826273 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -787.960157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.960157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.960157 (E_RNA) where: Base-Base interactions energy: -545.093 where: short stacking energy: -233.744 Base-Backbone interact. energy: -0.366 local terms energy: -242.501757 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -68.150 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -654.969539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.969539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.969539 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.993 local terms energy: -232.414807 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -46.099 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -619.801612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.801612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.801612 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -183.054 Base-Backbone interact. energy: 0.213 local terms energy: -212.729041 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -488.541295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541295 (E_RNA) where: Base-Base interactions energy: -290.087 where: short stacking energy: -154.866 Base-Backbone interact. energy: -1.655 local terms energy: -196.799937 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -368.999247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.999247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.999247 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.015 local terms energy: -164.806009 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -241.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.381041 (E_RNA) where: Base-Base interactions energy: -106.597 where: short stacking energy: -66.695 Base-Backbone interact. energy: -2.030 local terms energy: -132.753751 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -223.098745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.098745 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -61.866 Base-Backbone interact. energy: 0.245 local terms energy: -142.970604 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -18.252 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: 202 Temperature: 0.900000 Total energy: -870.555369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.555369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.555369 (E_RNA) where: Base-Base interactions energy: -586.826 where: short stacking energy: -262.183 Base-Backbone interact. energy: -1.739 local terms energy: -281.990017 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -83.686 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -891.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.083621 (E_RNA) where: Base-Base interactions energy: -621.009 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.640 local terms energy: -269.435087 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -83.520 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -811.280733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.280733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.280733 (E_RNA) where: Base-Base interactions energy: -542.380 where: short stacking energy: -235.312 Base-Backbone interact. energy: -0.442 local terms energy: -268.458589 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -77.832 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -793.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.316996 (E_RNA) where: Base-Base interactions energy: -540.645 where: short stacking energy: -236.404 Base-Backbone interact. energy: 0.237 local terms energy: -252.909097 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -71.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -651.410056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.410056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.410056 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -192.308 Base-Backbone interact. energy: -0.781 local terms energy: -229.532697 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -58.536 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -629.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.140024 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.694 local terms energy: -225.122301 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -500.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904169 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.305 local terms energy: -192.188064 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -28.259 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -366.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.528059 (E_RNA) where: Base-Base interactions energy: -195.833 where: short stacking energy: -101.739 Base-Backbone interact. energy: 4.103 local terms energy: -174.798151 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -229.312948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.312948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.312948 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -65.654 Base-Backbone interact. energy: -1.018 local terms energy: -139.726789 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -214.376220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376220 (E_RNA) where: Base-Base interactions energy: -67.923 where: short stacking energy: -57.636 Base-Backbone interact. energy: 0.406 local terms energy: -146.859133 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: 5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -886.038495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.038495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.038495 (E_RNA) where: Base-Base interactions energy: -611.600 where: short stacking energy: -269.293 Base-Backbone interact. energy: 0.542 local terms energy: -274.981114 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -80.203 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -902.382847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.382847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.382847 (E_RNA) where: Base-Base interactions energy: -619.833 where: short stacking energy: -258.247 Base-Backbone interact. energy: 0.449 local terms energy: -282.998901 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -80.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -799.371790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.371790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371790 (E_RNA) where: Base-Base interactions energy: -542.219 where: short stacking energy: -237.460 Base-Backbone interact. energy: -0.733 local terms energy: -256.419693 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -791.736213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.736213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.736213 (E_RNA) where: Base-Base interactions energy: -535.833 where: short stacking energy: -234.116 Base-Backbone interact. energy: -1.609 local terms energy: -254.293447 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -64.742 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -697.769772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.769772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.769772 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -206.089 Base-Backbone interact. energy: -0.911 local terms energy: -223.793682 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -607.947478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947478 (E_RNA) where: Base-Base interactions energy: -368.241 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.405 local terms energy: -239.300972 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -47.747 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -491.717644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.717644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717644 (E_RNA) where: Base-Base interactions energy: -295.111 where: short stacking energy: -154.227 Base-Backbone interact. energy: 0.684 local terms energy: -197.289866 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -375.359992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.359992 (E_RNA) where: Base-Base interactions energy: -222.555 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.037 local terms energy: -152.767674 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -245.298572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.298572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.298572 (E_RNA) where: Base-Base interactions energy: -101.360 where: short stacking energy: -69.738 Base-Backbone interact. energy: 1.176 local terms energy: -145.115027 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.430 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -205.661473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.661473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.661473 (E_RNA) where: Base-Base interactions energy: -69.033 where: short stacking energy: -60.016 Base-Backbone interact. energy: -1.098 local terms energy: -135.530722 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: 4.981 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -882.504654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.504654 (E_RNA) where: Base-Base interactions energy: -600.115 where: short stacking energy: -259.601 Base-Backbone interact. energy: -1.263 local terms energy: -281.125973 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -84.119 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -885.719939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.719939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.719939 (E_RNA) where: Base-Base interactions energy: -617.482 where: short stacking energy: -249.435 Base-Backbone interact. energy: 1.418 local terms energy: -269.655607 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -77.789 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: 204 Temperature: 1.000000 Total energy: -799.551864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.551864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.551864 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -223.716 Base-Backbone interact. energy: -0.825 local terms energy: -252.377109 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -779.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.513761 (E_RNA) where: Base-Base interactions energy: -539.217 where: short stacking energy: -232.770 Base-Backbone interact. energy: -1.104 local terms energy: -239.192141 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -61.825 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -643.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.101542 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -179.637 Base-Backbone interact. energy: -0.963 local terms energy: -219.186869 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -601.833094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833094 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -171.477 Base-Backbone interact. energy: 0.699 local terms energy: -206.622097 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -47.146 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -483.919511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919511 (E_RNA) where: Base-Base interactions energy: -285.382 where: short stacking energy: -122.762 Base-Backbone interact. energy: 0.494 local terms energy: -199.031080 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -27.431 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -380.255615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.255615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.255615 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.472 local terms energy: -161.299853 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -10.834 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -240.752565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.752565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.752565 (E_RNA) where: Base-Base interactions energy: -104.005 where: short stacking energy: -76.451 Base-Backbone interact. energy: -1.493 local terms energy: -135.254999 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: 0.265 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -214.756107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.756107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756107 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.029 local terms energy: -124.282901 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 3.252 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: 205 Temperature: 0.900000 Total energy: -877.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.589756 (E_RNA) where: Base-Base interactions energy: -599.544 where: short stacking energy: -256.929 Base-Backbone interact. energy: -0.359 local terms energy: -277.687436 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -74.141 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: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -822.839972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.839972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.839972 (E_RNA) where: Base-Base interactions energy: -555.560 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.315 local terms energy: -266.965192 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -843.613595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.613595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.613595 (E_RNA) where: Base-Base interactions energy: -576.549 where: short stacking energy: -244.681 Base-Backbone interact. energy: -0.768 local terms energy: -266.295653 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -773.319851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.319851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.319851 (E_RNA) where: Base-Base interactions energy: -506.387 where: short stacking energy: -213.640 Base-Backbone interact. energy: 0.291 local terms energy: -267.223506 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -61.709 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -635.251067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.251067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.251067 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -181.821 Base-Backbone interact. energy: -0.688 local terms energy: -223.795643 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -45.349 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -635.057147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.057147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.057147 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.745 local terms energy: -229.552620 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -24.624 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -479.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405777 (E_RNA) where: Base-Base interactions energy: -287.901 where: short stacking energy: -141.626 Base-Backbone interact. energy: 0.886 local terms energy: -192.390511 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.117 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -357.063900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.063900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.063900 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -78.397 Base-Backbone interact. energy: -0.738 local terms energy: -170.424119 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -5.734 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -264.890404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.890404 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -73.603 Base-Backbone interact. energy: 4.414 local terms energy: -160.621163 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -249.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.852461 (E_RNA) where: Base-Base interactions energy: -114.424 where: short stacking energy: -71.891 Base-Backbone interact. energy: -1.392 local terms energy: -134.036872 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -1.673 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -862.170496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.170496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.170496 (E_RNA) where: Base-Base interactions energy: -574.857 where: short stacking energy: -241.845 Base-Backbone interact. energy: -2.026 local terms energy: -285.287147 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -72.765 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -860.991468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.991468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.991468 (E_RNA) where: Base-Base interactions energy: -586.080 where: short stacking energy: -241.273 Base-Backbone interact. energy: -0.645 local terms energy: -274.266195 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -80.308 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -867.312258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.312258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.312258 (E_RNA) where: Base-Base interactions energy: -600.039 where: short stacking energy: -246.475 Base-Backbone interact. energy: -0.659 local terms energy: -266.614696 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -78.387 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -772.752833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.752833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.752833 (E_RNA) where: Base-Base interactions energy: -528.206 where: short stacking energy: -239.973 Base-Backbone interact. energy: -0.366 local terms energy: -244.180602 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -74.210 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -661.080833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.080833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.080833 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -196.533 Base-Backbone interact. energy: -1.020 local terms energy: -234.176435 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -61.772 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -606.227142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227142 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.564 local terms energy: -206.383573 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -479.926619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926619 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -143.629 Base-Backbone interact. energy: -1.216 local terms energy: -186.039810 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -333.370418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.370418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.370418 (E_RNA) where: Base-Base interactions energy: -178.028 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.366 local terms energy: -154.976919 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -14.768 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -278.231165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231165 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -88.185 Base-Backbone interact. energy: -2.259 local terms energy: -151.374929 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -223.114693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.114693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.114693 (E_RNA) where: Base-Base interactions energy: -85.042 where: short stacking energy: -86.227 Base-Backbone interact. energy: -1.253 local terms energy: -136.819525 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -7.770 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -851.964268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.964268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.964268 (E_RNA) where: Base-Base interactions energy: -580.967 where: short stacking energy: -254.550 Base-Backbone interact. energy: -0.978 local terms energy: -270.019342 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -69.560 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -884.958155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.958155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.958155 (E_RNA) where: Base-Base interactions energy: -609.472 where: short stacking energy: -256.575 Base-Backbone interact. energy: 0.054 local terms energy: -275.539928 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -85.427 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -848.842757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.842757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.842757 (E_RNA) where: Base-Base interactions energy: -580.079 where: short stacking energy: -250.453 Base-Backbone interact. energy: -0.176 local terms energy: -268.587835 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -72.463 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -773.189772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.189772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.189772 (E_RNA) where: Base-Base interactions energy: -528.745 where: short stacking energy: -229.037 Base-Backbone interact. energy: -1.181 local terms energy: -243.263670 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -689.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.646331 (E_RNA) where: Base-Base interactions energy: -460.849 where: short stacking energy: -212.463 Base-Backbone interact. energy: -1.290 local terms energy: -227.506548 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -635.099869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.099869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.099869 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -191.819 Base-Backbone interact. energy: 0.298 local terms energy: -229.752385 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -50.233 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -476.256107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.256107 (E_RNA) where: Base-Base interactions energy: -287.996 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.980 local terms energy: -187.279788 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -32.673 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -278.753120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753120 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -88.653 Base-Backbone interact. energy: 1.560 local terms energy: -161.099820 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -335.485626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.485626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.485626 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -92.881 Base-Backbone interact. energy: 0.613 local terms energy: -164.815762 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -242.205955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.205955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.205955 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -68.801 Base-Backbone interact. energy: 1.727 local terms energy: -162.642624 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -906.944222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.944222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.944222 (E_RNA) where: Base-Base interactions energy: -627.236 where: short stacking energy: -271.132 Base-Backbone interact. energy: -0.116 local terms energy: -279.592289 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -814.288800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.288800 (E_RNA) where: Base-Base interactions energy: -559.247 where: short stacking energy: -240.123 Base-Backbone interact. energy: -0.112 local terms energy: -254.929244 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -70.681 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -859.089917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.089917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.089917 (E_RNA) where: Base-Base interactions energy: -593.024 where: short stacking energy: -252.213 Base-Backbone interact. energy: -0.972 local terms energy: -265.094161 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -773.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.503878 (E_RNA) where: Base-Base interactions energy: -512.594 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.944 local terms energy: -259.965929 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -66.641 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -649.424269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.424269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.424269 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.339 local terms energy: -225.015211 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -55.655 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -604.364991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364991 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -169.004 Base-Backbone interact. energy: -1.983 local terms energy: -200.961664 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -41.317 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -467.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.280798 (E_RNA) where: Base-Base interactions energy: -279.520 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.281 local terms energy: -187.478846 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -28.761 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -287.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.021335 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -83.572 Base-Backbone interact. energy: 0.144 local terms energy: -154.310001 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -3.659 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -403.424542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.424542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.424542 (E_RNA) where: Base-Base interactions energy: -241.026 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.711 local terms energy: -161.687568 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -21.052 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -207.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.816647 (E_RNA) where: Base-Base interactions energy: -67.141 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.100 local terms energy: -140.575583 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: 14.924 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -880.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.161975 (E_RNA) where: Base-Base interactions energy: -598.997 where: short stacking energy: -261.311 Base-Backbone interact. energy: -0.599 local terms energy: -280.566303 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -81.712 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -876.999640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.999640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.999640 (E_RNA) where: Base-Base interactions energy: -603.996 where: short stacking energy: -248.474 Base-Backbone interact. energy: -0.852 local terms energy: -272.151313 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -813.933514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.933514 (E_RNA) where: Base-Base interactions energy: -563.075 where: short stacking energy: -240.819 Base-Backbone interact. energy: -1.219 local terms energy: -249.639529 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -62.893 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -777.218429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.218429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.218429 (E_RNA) where: Base-Base interactions energy: -521.942 where: short stacking energy: -235.942 Base-Backbone interact. energy: -1.452 local terms energy: -253.824526 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -73.606 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -639.438345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.438345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.438345 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -174.417 Base-Backbone interact. energy: 0.979 local terms energy: -220.976402 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -620.227684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227684 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.383 local terms energy: -203.601690 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -46.483 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -473.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.116246 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -146.386 Base-Backbone interact. energy: 1.041 local terms energy: -176.089225 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -400.864959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864959 (E_RNA) where: Base-Base interactions energy: -221.225 where: short stacking energy: -102.391 Base-Backbone interact. energy: 1.301 local terms energy: -180.941165 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -280.971409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.971409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.971409 (E_RNA) where: Base-Base interactions energy: -117.562 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.056 local terms energy: -163.352829 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -0.487 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -221.785282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.785282 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -68.133 Base-Backbone interact. energy: 2.446 local terms energy: -149.277949 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -876.321577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.321577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.321577 (E_RNA) where: Base-Base interactions energy: -601.738 where: short stacking energy: -238.088 Base-Backbone interact. energy: -2.533 local terms energy: -272.050052 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -71.517 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: 210 Temperature: 0.950000 Total energy: -892.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.162709 (E_RNA) where: Base-Base interactions energy: -612.527 where: short stacking energy: -248.480 Base-Backbone interact. energy: -1.006 local terms energy: -278.628971 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -809.915546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.915546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.915546 (E_RNA) where: Base-Base interactions energy: -546.025 where: short stacking energy: -240.806 Base-Backbone interact. energy: -0.789 local terms energy: -263.101049 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -77.713 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: 210 Temperature: 1.050000 Total energy: -784.234806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.234806 (E_RNA) where: Base-Base interactions energy: -537.575 where: short stacking energy: -232.467 Base-Backbone interact. energy: -0.672 local terms energy: -245.988301 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -70.404 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -657.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.237260 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -191.700 Base-Backbone interact. energy: 1.117 local terms energy: -224.505106 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -55.173 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -623.539976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.539976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.539976 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -181.669 Base-Backbone interact. energy: -0.350 local terms energy: -234.728271 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.888 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -440.017714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017714 (E_RNA) where: Base-Base interactions energy: -245.390 where: short stacking energy: -137.649 Base-Backbone interact. energy: 0.916 local terms energy: -195.544377 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -30.669 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -439.978578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.978578 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -119.914 Base-Backbone interact. energy: 0.370 local terms energy: -179.726459 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -22.097 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -235.637489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.637489 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.872 local terms energy: -169.708760 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -2.369 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -256.819813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.819813 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -80.058 Base-Backbone interact. energy: 2.066 local terms energy: -135.270506 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: 1.729 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -906.011600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.011600 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -250.735 Base-Backbone interact. energy: -0.701 local terms energy: -286.370349 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -84.840 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -873.792324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.792324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.792324 (E_RNA) where: Base-Base interactions energy: -596.613 where: short stacking energy: -260.773 Base-Backbone interact. energy: -1.539 local terms energy: -275.640960 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -78.422 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -793.798686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.798686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.798686 (E_RNA) where: Base-Base interactions energy: -540.345 where: short stacking energy: -237.423 Base-Backbone interact. energy: -0.447 local terms energy: -253.006390 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -72.223 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -783.649229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.649229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.649229 (E_RNA) where: Base-Base interactions energy: -535.077 where: short stacking energy: -232.377 Base-Backbone interact. energy: -1.303 local terms energy: -247.269246 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -640.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.453816 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -190.247 Base-Backbone interact. energy: -1.474 local terms energy: -212.568675 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.473 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -629.592120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.592120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.592120 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -175.997 Base-Backbone interact. energy: -1.892 local terms energy: -225.232245 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -48.484 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -449.109932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109932 (E_RNA) where: Base-Base interactions energy: -257.411 where: short stacking energy: -141.538 Base-Backbone interact. energy: 1.471 local terms energy: -193.170073 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -31.936 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -450.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.739410 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.344 local terms energy: -183.172179 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -30.170 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -254.329794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.329794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.329794 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -75.398 Base-Backbone interact. energy: -1.352 local terms energy: -144.051165 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -14.690 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -240.040164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.040164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.040164 (E_RNA) where: Base-Base interactions energy: -105.133 where: short stacking energy: -67.840 Base-Backbone interact. energy: -1.347 local terms energy: -133.560390 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -893.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.200417 (E_RNA) where: Base-Base interactions energy: -612.450 where: short stacking energy: -267.337 Base-Backbone interact. energy: -0.310 local terms energy: -280.440557 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -80.704 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -883.664745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.664745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.664745 (E_RNA) where: Base-Base interactions energy: -613.813 where: short stacking energy: -254.081 Base-Backbone interact. energy: -1.056 local terms energy: -268.795251 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -43.143 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -809.574577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.574577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.574577 (E_RNA) where: Base-Base interactions energy: -545.857 where: short stacking energy: -223.030 Base-Backbone interact. energy: -2.560 local terms energy: -261.157370 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -67.327 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -791.244907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.244907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.244907 (E_RNA) where: Base-Base interactions energy: -540.597 where: short stacking energy: -234.495 Base-Backbone interact. energy: -0.142 local terms energy: -250.505576 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -73.078 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -650.143047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.143047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143047 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -205.083 Base-Backbone interact. energy: -0.533 local terms energy: -216.750913 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -54.822 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -602.580956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580956 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -195.104 Base-Backbone interact. energy: 0.108 local terms energy: -207.133990 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -53.886 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -505.032656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.032656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032656 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.828 local terms energy: -190.761588 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -409.111085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.111085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.111085 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.550 local terms energy: -165.430470 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -225.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.851660 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.795 local terms energy: -119.575547 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -10.846 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -218.415791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.415791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.415791 (E_RNA) where: Base-Base interactions energy: -68.045 where: short stacking energy: -60.442 Base-Backbone interact. energy: 1.741 local terms energy: -152.111738 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: 3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -907.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.275019 (E_RNA) where: Base-Base interactions energy: -617.749 where: short stacking energy: -258.004 Base-Backbone interact. energy: -0.154 local terms energy: -289.371927 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -88.577 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -864.224596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.224596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.224596 (E_RNA) where: Base-Base interactions energy: -602.671 where: short stacking energy: -252.913 Base-Backbone interact. energy: -0.346 local terms energy: -261.208094 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -792.586648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.586648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586648 (E_RNA) where: Base-Base interactions energy: -528.210 where: short stacking energy: -224.438 Base-Backbone interact. energy: -1.105 local terms energy: -263.272011 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -778.695418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.695418 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -225.675 Base-Backbone interact. energy: -0.771 local terms energy: -256.650048 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -73.174 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -652.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.161533 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -192.227 Base-Backbone interact. energy: -0.710 local terms energy: -226.069066 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -58.084 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: 213 Temperature: 1.150000 Total energy: -609.222179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222179 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -179.546 Base-Backbone interact. energy: -2.106 local terms energy: -213.358199 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -506.531561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.531561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.531561 (E_RNA) where: Base-Base interactions energy: -299.789 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.451 local terms energy: -206.291088 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -319.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.741369 (E_RNA) where: Base-Base interactions energy: -168.417 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.314 local terms energy: -151.010392 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -9.671 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -235.128567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.128567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.128567 (E_RNA) where: Base-Base interactions energy: -88.777 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.037 local terms energy: -146.315072 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -213.564360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.564360 (E_RNA) where: Base-Base interactions energy: -66.495 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.927 local terms energy: -146.143300 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: 13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -888.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.301762 (E_RNA) where: Base-Base interactions energy: -604.194 where: short stacking energy: -262.791 Base-Backbone interact. energy: 0.774 local terms energy: -284.881061 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -889.442400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.442400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.442400 (E_RNA) where: Base-Base interactions energy: -597.128 where: short stacking energy: -248.363 Base-Backbone interact. energy: 0.288 local terms energy: -292.603044 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -805.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.194202 (E_RNA) where: Base-Base interactions energy: -544.326 where: short stacking energy: -232.908 Base-Backbone interact. energy: -1.867 local terms energy: -259.001371 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -74.950 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -797.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.634962 (E_RNA) where: Base-Base interactions energy: -535.395 where: short stacking energy: -220.826 Base-Backbone interact. energy: -0.710 local terms energy: -261.530025 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -71.110 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -638.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392305 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.518 local terms energy: -236.542861 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -597.023968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023968 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -181.677 Base-Backbone interact. energy: -1.615 local terms energy: -212.179960 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -44.820 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -488.895331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.895331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895331 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.638 local terms energy: -205.825014 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -341.028515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.028515 (E_RNA) where: Base-Base interactions energy: -167.307 where: short stacking energy: -102.080 Base-Backbone interact. energy: -1.304 local terms energy: -172.417984 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -14.606 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -227.445441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445441 (E_RNA) where: Base-Base interactions energy: -96.723 where: short stacking energy: -85.740 Base-Backbone interact. energy: -1.102 local terms energy: -129.621086 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: 4.059 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -254.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.315420 (E_RNA) where: Base-Base interactions energy: -97.328 where: short stacking energy: -73.938 Base-Backbone interact. energy: -1.954 local terms energy: -155.034058 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -895.551942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.551942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.551942 (E_RNA) where: Base-Base interactions energy: -607.318 where: short stacking energy: -264.638 Base-Backbone interact. energy: -1.614 local terms energy: -286.619391 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -82.017 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -884.658732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.658732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.658732 (E_RNA) where: Base-Base interactions energy: -612.317 where: short stacking energy: -269.834 Base-Backbone interact. energy: -0.196 local terms energy: -272.145710 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -84.847 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -803.770158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.770158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.770158 (E_RNA) where: Base-Base interactions energy: -531.538 where: short stacking energy: -238.803 Base-Backbone interact. energy: -0.345 local terms energy: -271.886664 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -773.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.665148 (E_RNA) where: Base-Base interactions energy: -525.220 where: short stacking energy: -222.974 Base-Backbone interact. energy: -1.036 local terms energy: -247.409020 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -28.726 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -674.915299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.915299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.915299 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -190.669 Base-Backbone interact. energy: -0.675 local terms energy: -244.910233 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -560.761895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761895 (E_RNA) where: Base-Base interactions energy: -352.375 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.212 local terms energy: -208.175581 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -463.830563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830563 (E_RNA) where: Base-Base interactions energy: -256.704 where: short stacking energy: -128.137 Base-Backbone interact. energy: -1.588 local terms energy: -205.537757 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -31.150 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -414.770490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770490 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -108.821 Base-Backbone interact. energy: 0.474 local terms energy: -162.874356 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -17.311 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -266.732777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.732777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.732777 (E_RNA) where: Base-Base interactions energy: -119.245 where: short stacking energy: -65.010 Base-Backbone interact. energy: 0.325 local terms energy: -147.812568 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -280.315706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.315706 (E_RNA) where: Base-Base interactions energy: -132.263 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.119 local terms energy: -147.934043 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: 2.050 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: 216 Temperature: 0.900000 Total energy: -888.053101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.053101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.053101 (E_RNA) where: Base-Base interactions energy: -614.404 where: short stacking energy: -252.857 Base-Backbone interact. energy: -1.551 local terms energy: -272.097529 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -884.279458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.279458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.279458 (E_RNA) where: Base-Base interactions energy: -623.012 where: short stacking energy: -254.400 Base-Backbone interact. energy: -0.163 local terms energy: -261.104384 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -81.800 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -782.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.935877 (E_RNA) where: Base-Base interactions energy: -528.904 where: short stacking energy: -228.486 Base-Backbone interact. energy: 0.210 local terms energy: -254.242495 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -775.226487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.226487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.226487 (E_RNA) where: Base-Base interactions energy: -518.589 where: short stacking energy: -230.195 Base-Backbone interact. energy: -1.676 local terms energy: -254.961661 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -671.235154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.235154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.235154 (E_RNA) where: Base-Base interactions energy: -449.394 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.230 local terms energy: -221.611571 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -578.933009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933009 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -165.882 Base-Backbone interact. energy: -1.681 local terms energy: -199.323788 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -44.218 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -459.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.524849 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.471 local terms energy: -185.304351 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -33.183 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -375.323422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.323422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.323422 (E_RNA) where: Base-Base interactions energy: -207.792 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.896 local terms energy: -166.635304 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -295.541706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.541706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.541706 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -82.481 Base-Backbone interact. energy: -2.884 local terms energy: -148.771172 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -3.021 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -268.398353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.398353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.398353 (E_RNA) where: Base-Base interactions energy: -121.658 where: short stacking energy: -78.425 Base-Backbone interact. energy: -1.817 local terms energy: -144.923251 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -8.105 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: 217 Temperature: 0.900000 Total energy: -899.935971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.935971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.935971 (E_RNA) where: Base-Base interactions energy: -615.015 where: short stacking energy: -255.659 Base-Backbone interact. energy: -1.807 local terms energy: -283.113946 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -82.070 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: 217 Temperature: 0.950000 Total energy: -902.015763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.015763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.015763 (E_RNA) where: Base-Base interactions energy: -615.939 where: short stacking energy: -255.243 Base-Backbone interact. energy: -1.713 local terms energy: -284.363826 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -810.225946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.225946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.225946 (E_RNA) where: Base-Base interactions energy: -561.621 where: short stacking energy: -238.940 Base-Backbone interact. energy: -0.312 local terms energy: -248.292717 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -33.502 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -789.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.522052 (E_RNA) where: Base-Base interactions energy: -542.600 where: short stacking energy: -235.749 Base-Backbone interact. energy: -0.063 local terms energy: -246.858797 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -73.381 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -629.082120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.082120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082120 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -179.139 Base-Backbone interact. energy: 0.786 local terms energy: -217.078630 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -43.266 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -570.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574827 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -168.509 Base-Backbone interact. energy: 0.744 local terms energy: -199.905115 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -36.695 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -469.438343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.438343 (E_RNA) where: Base-Base interactions energy: -271.224 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.586 local terms energy: -197.628806 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -318.127668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127668 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.554 local terms energy: -151.247454 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -2.583 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -318.459670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.459670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.459670 (E_RNA) where: Base-Base interactions energy: -154.904 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.955 local terms energy: -162.600452 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -199.960884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960884 (E_RNA) where: Base-Base interactions energy: -59.713 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.329 local terms energy: -139.919007 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -0.562 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -904.825336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.825336 (E_RNA) where: Base-Base interactions energy: -618.610 where: short stacking energy: -252.215 Base-Backbone interact. energy: -0.355 local terms energy: -285.860333 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -81.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -872.577369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.577369 (E_RNA) where: Base-Base interactions energy: -608.340 where: short stacking energy: -253.157 Base-Backbone interact. energy: -1.827 local terms energy: -262.410589 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -795.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.374786 (E_RNA) where: Base-Base interactions energy: -545.687 where: short stacking energy: -223.378 Base-Backbone interact. energy: 1.364 local terms energy: -251.052101 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -62.036 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -776.529992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.529992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.529992 (E_RNA) where: Base-Base interactions energy: -517.352 where: short stacking energy: -213.928 Base-Backbone interact. energy: -0.944 local terms energy: -258.234073 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -68.862 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -636.373507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.373507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.373507 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.126 local terms energy: -225.896636 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -47.563 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -561.461862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461862 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -177.429 Base-Backbone interact. energy: 1.337 local terms energy: -198.461627 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.306 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -485.666356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666356 (E_RNA) where: Base-Base interactions energy: -281.372 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.260 local terms energy: -204.034160 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -338.638476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.638476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.638476 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -93.303 Base-Backbone interact. energy: 0.161 local terms energy: -150.066812 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -316.952616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.952616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.952616 (E_RNA) where: Base-Base interactions energy: -202.206 where: short stacking energy: -103.326 Base-Backbone interact. energy: 5.293 local terms energy: -120.039963 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -216.231495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.231495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231495 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -38.810 Base-Backbone interact. energy: -0.267 local terms energy: -155.351083 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: 10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -900.955053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.955053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.955053 (E_RNA) where: Base-Base interactions energy: -625.019 where: short stacking energy: -242.854 Base-Backbone interact. energy: 0.273 local terms energy: -276.208208 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -819.596573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.596573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.596573 (E_RNA) where: Base-Base interactions energy: -556.234 where: short stacking energy: -233.869 Base-Backbone interact. energy: -0.929 local terms energy: -262.433759 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -37.939 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -860.478450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.478450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.478450 (E_RNA) where: Base-Base interactions energy: -600.249 where: short stacking energy: -255.831 Base-Backbone interact. energy: 0.440 local terms energy: -260.669389 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -771.643050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.643050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643050 (E_RNA) where: Base-Base interactions energy: -513.004 where: short stacking energy: -222.635 Base-Backbone interact. energy: -1.592 local terms energy: -257.047180 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -68.717 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -639.349980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.349980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.349980 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -181.044 Base-Backbone interact. energy: 0.264 local terms energy: -235.381052 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -524.802397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802397 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -154.136 Base-Backbone interact. energy: 1.153 local terms energy: -193.301420 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -30.750 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -492.783337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.783337 (E_RNA) where: Base-Base interactions energy: -295.616 where: short stacking energy: -148.776 Base-Backbone interact. energy: -1.052 local terms energy: -196.115363 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -341.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.413052 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -99.086 Base-Backbone interact. energy: -2.163 local terms energy: -161.501689 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -327.143254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.143254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143254 (E_RNA) where: Base-Base interactions energy: -188.654 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.988 local terms energy: -137.501643 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.015 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -226.979756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.979756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.979756 (E_RNA) where: Base-Base interactions energy: -88.093 where: short stacking energy: -76.291 Base-Backbone interact. energy: 0.400 local terms energy: -139.287446 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: 4.711 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -891.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.661623 (E_RNA) where: Base-Base interactions energy: -617.186 where: short stacking energy: -256.745 Base-Backbone interact. energy: -0.549 local terms energy: -273.926395 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -81.409 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -829.894974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.894974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.894974 (E_RNA) where: Base-Base interactions energy: -563.153 where: short stacking energy: -238.950 Base-Backbone interact. energy: -0.587 local terms energy: -266.155058 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -68.113 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -844.544864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.544864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.544864 (E_RNA) where: Base-Base interactions energy: -586.617 where: short stacking energy: -243.649 Base-Backbone interact. energy: -3.100 local terms energy: -254.827609 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -73.496 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -783.505288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.505288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.505288 (E_RNA) where: Base-Base interactions energy: -548.150 where: short stacking energy: -231.867 Base-Backbone interact. energy: 1.036 local terms energy: -236.391611 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -647.458696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.458696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.458696 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -174.298 Base-Backbone interact. energy: -3.642 local terms energy: -236.111747 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -483.641565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.641565 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -125.792 Base-Backbone interact. energy: -1.241 local terms energy: -195.284542 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -30.451 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -481.886314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.886314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.886314 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.764 local terms energy: -193.509844 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -34.132 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -350.560062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.560062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.560062 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -113.812 Base-Backbone interact. energy: -1.637 local terms energy: -173.313473 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -13.952 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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -317.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943548 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.877 local terms energy: -160.243977 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -7.851 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -210.883516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.883516 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -65.944 Base-Backbone interact. energy: 0.336 local terms energy: -128.028749 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -902.852583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.852583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.852583 (E_RNA) where: Base-Base interactions energy: -613.578 where: short stacking energy: -266.767 Base-Backbone interact. energy: -0.157 local terms energy: -289.117674 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -84.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -861.158093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.158093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.158093 (E_RNA) where: Base-Base interactions energy: -591.649 where: short stacking energy: -243.944 Base-Backbone interact. energy: 0.221 local terms energy: -269.730635 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -80.568 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: 221 Temperature: 1.000000 Total energy: -789.809554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.809554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.809554 (E_RNA) where: Base-Base interactions energy: -531.609 where: short stacking energy: -248.120 Base-Backbone interact. energy: -0.335 local terms energy: -257.865320 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -771.721324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.721324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.721324 (E_RNA) where: Base-Base interactions energy: -508.557 where: short stacking energy: -215.815 Base-Backbone interact. energy: -1.398 local terms energy: -261.765793 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -597.230645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230645 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.699 local terms energy: -221.699739 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -480.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568906 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -139.942 Base-Backbone interact. energy: 1.116 local terms energy: -184.632980 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -23.937 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -508.402538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402538 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -145.562 Base-Backbone interact. energy: -1.088 local terms energy: -174.558277 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -373.798557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.798557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.798557 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -100.362 Base-Backbone interact. energy: 1.655 local terms energy: -167.213183 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -8.871 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -357.806681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806681 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.373 local terms energy: -176.749758 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -222.972321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.972321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972321 (E_RNA) where: Base-Base interactions energy: -93.906 where: short stacking energy: -69.260 Base-Backbone interact. energy: 1.437 local terms energy: -130.503424 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -913.815088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.815088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.815088 (E_RNA) where: Base-Base interactions energy: -641.036 where: short stacking energy: -264.681 Base-Backbone interact. energy: 0.788 local terms energy: -273.566802 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -873.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.347239 (E_RNA) where: Base-Base interactions energy: -597.675 where: short stacking energy: -244.592 Base-Backbone interact. energy: -1.913 local terms energy: -273.759302 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -81.286 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -827.887601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.887601 (E_RNA) where: Base-Base interactions energy: -554.535 where: short stacking energy: -234.350 Base-Backbone interact. energy: -0.592 local terms energy: -272.760860 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -788.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.935189 (E_RNA) where: Base-Base interactions energy: -528.340 where: short stacking energy: -224.984 Base-Backbone interact. energy: -0.600 local terms energy: -259.995630 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -70.815 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -624.837419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.837419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.837419 (E_RNA) where: Base-Base interactions energy: -398.676 where: short stacking energy: -183.740 Base-Backbone interact. energy: -1.005 local terms energy: -225.156606 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -47.815 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: 222 Temperature: 1.150000 Total energy: -502.115424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115424 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.811 local terms energy: -196.610263 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -35.735 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -573.460365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.460365 (E_RNA) where: Base-Base interactions energy: -364.515 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.172 local terms energy: -208.774106 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -368.629362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629362 (E_RNA) where: Base-Base interactions energy: -194.770 where: short stacking energy: -97.019 Base-Backbone interact. energy: -3.399 local terms energy: -170.459956 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -336.852504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.852504 (E_RNA) where: Base-Base interactions energy: -170.531 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.026 local terms energy: -166.295501 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -222.661936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.661936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.661936 (E_RNA) where: Base-Base interactions energy: -96.305 where: short stacking energy: -48.878 Base-Backbone interact. energy: 1.206 local terms energy: -127.563054 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: 11.466 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -908.262191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.262191 (E_RNA) where: Base-Base interactions energy: -624.525 where: short stacking energy: -269.103 Base-Backbone interact. energy: -0.089 local terms energy: -283.648580 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -85.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -856.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.905290 (E_RNA) where: Base-Base interactions energy: -585.896 where: short stacking energy: -262.032 Base-Backbone interact. energy: 0.405 local terms energy: -271.414736 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -794.731316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.731316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.731316 (E_RNA) where: Base-Base interactions energy: -540.063 where: short stacking energy: -246.752 Base-Backbone interact. energy: -0.476 local terms energy: -254.192031 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -774.452504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.452504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.452504 (E_RNA) where: Base-Base interactions energy: -522.003 where: short stacking energy: -210.519 Base-Backbone interact. energy: -2.283 local terms energy: -250.166843 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -64.367 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -638.250140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.250140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.250140 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -194.509 Base-Backbone interact. energy: -1.893 local terms energy: -226.741716 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -45.119 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -583.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.198103 (E_RNA) where: Base-Base interactions energy: -363.546 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.939 local terms energy: -218.713743 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -43.075 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -480.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539791 (E_RNA) where: Base-Base interactions energy: -278.098 where: short stacking energy: -131.428 Base-Backbone interact. energy: 0.871 local terms energy: -203.312596 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -36.474 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -357.450951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450951 (E_RNA) where: Base-Base interactions energy: -199.754 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.322 local terms energy: -157.374984 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -14.662 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -388.700024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700024 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.461 local terms energy: -168.525282 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -22.649 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -246.297879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297879 (E_RNA) where: Base-Base interactions energy: -96.873 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.576 local terms energy: -148.849161 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -911.595884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.595884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.595884 (E_RNA) where: Base-Base interactions energy: -613.970 where: short stacking energy: -255.026 Base-Backbone interact. energy: -0.800 local terms energy: -296.825485 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -88.081 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -868.754874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.754874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.754874 (E_RNA) where: Base-Base interactions energy: -587.497 where: short stacking energy: -257.879 Base-Backbone interact. energy: 0.406 local terms energy: -281.664274 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -809.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.737789 (E_RNA) where: Base-Base interactions energy: -552.910 where: short stacking energy: -238.849 Base-Backbone interact. energy: -2.248 local terms energy: -254.579605 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -74.022 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -780.589938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.589938 (E_RNA) where: Base-Base interactions energy: -534.539 where: short stacking energy: -230.940 Base-Backbone interact. energy: 0.251 local terms energy: -246.301963 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -72.031 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -665.447409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.447409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.447409 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -193.200 Base-Backbone interact. energy: -1.625 local terms energy: -220.840561 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -51.478 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -619.870421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.870421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.870421 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -187.739 Base-Backbone interact. energy: -0.524 local terms energy: -216.647358 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -53.005 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -494.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.176815 (E_RNA) where: Base-Base interactions energy: -288.747 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.548 local terms energy: -205.978019 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -38.500 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -390.714290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714290 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -127.441 Base-Backbone interact. energy: 0.340 local terms energy: -179.389908 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -316.300287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.300287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300287 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -82.709 Base-Backbone interact. energy: -1.041 local terms energy: -162.861272 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -304.874964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.874964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.874964 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -67.409 Base-Backbone interact. energy: -1.007 local terms energy: -157.263123 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -908.480059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.480059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.480059 (E_RNA) where: Base-Base interactions energy: -627.427 where: short stacking energy: -270.218 Base-Backbone interact. energy: 0.529 local terms energy: -281.581836 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -88.114 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: 225 Temperature: 0.950000 Total energy: -880.108030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.108030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.108030 (E_RNA) where: Base-Base interactions energy: -609.103 where: short stacking energy: -265.759 Base-Backbone interact. energy: -0.674 local terms energy: -270.330938 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -797.023060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.023060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.023060 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -231.288 Base-Backbone interact. energy: 0.061 local terms energy: -264.390136 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -73.139 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -800.408068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.408068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.408068 (E_RNA) where: Base-Base interactions energy: -547.776 where: short stacking energy: -238.807 Base-Backbone interact. energy: -2.302 local terms energy: -250.329252 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -74.488 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -634.783848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.783848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.783848 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -188.305 Base-Backbone interact. energy: -1.478 local terms energy: -223.806970 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.642 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -629.560950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560950 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -186.482 Base-Backbone interact. energy: 1.639 local terms energy: -215.689846 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -51.454 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -488.178380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178380 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.629 local terms energy: -210.058889 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -33.567 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -365.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.677788 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.191 local terms energy: -162.321611 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -360.145954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.145954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145954 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -90.785 Base-Backbone interact. energy: -1.328 local terms energy: -163.295499 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -302.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811017 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -80.053 Base-Backbone interact. energy: 6.640 local terms energy: -162.165702 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -3.395 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: 226 Temperature: 0.900000 Total energy: -893.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.261875 (E_RNA) where: Base-Base interactions energy: -605.637 where: short stacking energy: -259.209 Base-Backbone interact. energy: 1.685 local terms energy: -289.309873 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -858.735435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.735435 (E_RNA) where: Base-Base interactions energy: -579.991 where: short stacking energy: -254.285 Base-Backbone interact. energy: -0.135 local terms energy: -278.609804 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -83.907 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -798.561794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.561794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.561794 (E_RNA) where: Base-Base interactions energy: -532.882 where: short stacking energy: -232.487 Base-Backbone interact. energy: -0.443 local terms energy: -265.237100 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -68.120 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -783.185786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.185786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.185786 (E_RNA) where: Base-Base interactions energy: -529.721 where: short stacking energy: -227.883 Base-Backbone interact. energy: -0.871 local terms energy: -252.593750 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -69.869 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -689.992221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.992221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.992221 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -206.087 Base-Backbone interact. energy: -0.194 local terms energy: -246.990749 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -33.824 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -617.623848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.623848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623848 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.404 local terms energy: -222.616421 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -54.029 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.053966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.053966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053966 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.236 local terms energy: -215.254620 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -41.904 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -371.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559990 (E_RNA) where: Base-Base interactions energy: -198.637 where: short stacking energy: -122.407 Base-Backbone interact. energy: 1.559 local terms energy: -174.481756 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -24.257 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -357.781829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.781829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.781829 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -86.554 Base-Backbone interact. energy: 0.158 local terms energy: -180.002835 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -19.644 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -281.771198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771198 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.800 local terms energy: -153.573329 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -8.219 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: 227 Temperature: 0.900000 Total energy: -905.913319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.913319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.913319 (E_RNA) where: Base-Base interactions energy: -623.432 where: short stacking energy: -261.140 Base-Backbone interact. energy: -0.060 local terms energy: -282.421858 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -860.175538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.175538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.175538 (E_RNA) where: Base-Base interactions energy: -583.307 where: short stacking energy: -242.722 Base-Backbone interact. energy: -0.712 local terms energy: -276.157217 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -74.817 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: 227 Temperature: 1.000000 Total energy: -822.664336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.664336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.664336 (E_RNA) where: Base-Base interactions energy: -567.520 where: short stacking energy: -231.596 Base-Backbone interact. energy: -0.987 local terms energy: -254.157420 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -771.292170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.292170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.292170 (E_RNA) where: Base-Base interactions energy: -516.779 where: short stacking energy: -214.491 Base-Backbone interact. energy: 1.151 local terms energy: -255.664331 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -691.241928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.241928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.241928 (E_RNA) where: Base-Base interactions energy: -454.723 where: short stacking energy: -222.655 Base-Backbone interact. energy: 0.392 local terms energy: -236.910487 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -59.256 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -621.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830496 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -190.750 Base-Backbone interact. energy: -0.640 local terms energy: -211.688251 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -491.735306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.735306 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.450 local terms energy: -189.105616 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -421.117168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.117168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.117168 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -106.590 Base-Backbone interact. energy: 2.501 local terms energy: -176.840187 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -16.767 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -340.318617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.318617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.318617 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.867 local terms energy: -157.410602 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -361.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361779 (E_RNA) where: Base-Base interactions energy: -207.054 where: short stacking energy: -103.278 Base-Backbone interact. energy: 0.163 local terms energy: -154.470275 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -11.884 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -903.242008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.242008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.242008 (E_RNA) where: Base-Base interactions energy: -615.881 where: short stacking energy: -249.996 Base-Backbone interact. energy: -0.067 local terms energy: -287.294275 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -81.247 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -854.766678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.766678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.766678 (E_RNA) where: Base-Base interactions energy: -593.367 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.105 local terms energy: -261.295283 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -73.329 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -787.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.847650 (E_RNA) where: Base-Base interactions energy: -546.213 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.160 local terms energy: -241.475265 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -65.732 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: 228 Temperature: 1.050000 Total energy: -801.984311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.984311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.984311 (E_RNA) where: Base-Base interactions energy: -543.779 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.440 local terms energy: -257.765377 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -686.242935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.242935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.242935 (E_RNA) where: Base-Base interactions energy: -460.268 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.448 local terms energy: -225.526757 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -61.676 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: 228 Temperature: 1.150000 Total energy: -597.250605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250605 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -165.105 Base-Backbone interact. energy: -2.084 local terms energy: -223.136255 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -510.365607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365607 (E_RNA) where: Base-Base interactions energy: -319.762 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.440 local terms energy: -190.164136 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -417.493286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.493286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493286 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.849 local terms energy: -172.085792 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -352.068257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068257 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.783 local terms energy: -169.545383 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -10.085 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -333.837357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837357 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -103.211 Base-Backbone interact. energy: 0.957 local terms energy: -146.585272 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -903.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.394948 (E_RNA) where: Base-Base interactions energy: -639.199 where: short stacking energy: -258.308 Base-Backbone interact. energy: -0.728 local terms energy: -263.467742 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -81.950 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: 229 Temperature: 0.950000 Total energy: -849.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.957227 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -253.542 Base-Backbone interact. energy: 0.220 local terms energy: -264.442652 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -72.471 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -799.206696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.206696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.206696 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -224.890 Base-Backbone interact. energy: -1.261 local terms energy: -268.942962 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -778.220110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.220110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.220110 (E_RNA) where: Base-Base interactions energy: -525.484 where: short stacking energy: -217.752 Base-Backbone interact. energy: 0.080 local terms energy: -252.816036 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -664.460517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.460517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.460517 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.650 local terms energy: -232.848676 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -51.623 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -602.376666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376666 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -170.112 Base-Backbone interact. energy: 1.743 local terms energy: -204.171638 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -42.896 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -519.024978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024978 (E_RNA) where: Base-Base interactions energy: -309.138 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.464 local terms energy: -209.423163 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -40.070 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -393.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.779100 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -116.790 Base-Backbone interact. energy: 1.267 local terms energy: -158.067235 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -306.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.884675 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.411 local terms energy: -145.837681 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -9.356 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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -322.946263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946263 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -97.870 Base-Backbone interact. energy: 0.065 local terms energy: -153.667816 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -25.309 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -900.003259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.003259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.003259 (E_RNA) where: Base-Base interactions energy: -619.293 where: short stacking energy: -261.967 Base-Backbone interact. energy: -0.393 local terms energy: -280.317583 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -79.482 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -845.426155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.426155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.426155 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -240.130 Base-Backbone interact. energy: 1.251 local terms energy: -262.962021 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -80.185 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -800.577963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.577963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.577963 (E_RNA) where: Base-Base interactions energy: -550.043 where: short stacking energy: -248.558 Base-Backbone interact. energy: -0.245 local terms energy: -250.290443 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -69.521 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: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -788.020678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.020678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.020678 (E_RNA) where: Base-Base interactions energy: -527.756 where: short stacking energy: -229.986 Base-Backbone interact. energy: -0.207 local terms energy: -260.056891 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -626.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.106649 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -173.525 Base-Backbone interact. energy: 0.910 local terms energy: -230.564008 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -631.031185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.031185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.031185 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -193.216 Base-Backbone interact. energy: -0.277 local terms energy: -217.792351 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -52.976 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -506.386192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386192 (E_RNA) where: Base-Base interactions energy: -316.319 where: short stacking energy: -154.715 Base-Backbone interact. energy: -1.130 local terms energy: -188.937511 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -39.395 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -341.079097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.079097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.079097 (E_RNA) where: Base-Base interactions energy: -190.975 where: short stacking energy: -112.734 Base-Backbone interact. energy: 2.781 local terms energy: -152.885481 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -421.495546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.495546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.495546 (E_RNA) where: Base-Base interactions energy: -249.727 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.710 local terms energy: -171.058595 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -9.717 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -255.947085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.947085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.947085 (E_RNA) where: Base-Base interactions energy: -106.040 where: short stacking energy: -48.331 Base-Backbone interact. energy: 1.134 local terms energy: -151.040434 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: 14.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -900.430133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.430133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.430133 (E_RNA) where: Base-Base interactions energy: -612.628 where: short stacking energy: -266.697 Base-Backbone interact. energy: -0.806 local terms energy: -286.996042 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -82.946 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -851.445640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.445640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.445640 (E_RNA) where: Base-Base interactions energy: -593.180 where: short stacking energy: -240.703 Base-Backbone interact. energy: -0.600 local terms energy: -257.666014 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -802.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673389 (E_RNA) where: Base-Base interactions energy: -558.144 where: short stacking energy: -229.889 Base-Backbone interact. energy: -1.545 local terms energy: -242.983817 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -65.948 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -744.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.132433 (E_RNA) where: Base-Base interactions energy: -499.316 where: short stacking energy: -214.536 Base-Backbone interact. energy: -1.069 local terms energy: -243.747147 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -59.985 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -638.560687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.560687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.560687 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -177.178 Base-Backbone interact. energy: -0.236 local terms energy: -217.761969 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -40.858 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -628.688475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.688475 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.264 local terms energy: -225.380873 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -48.999 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -507.453060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.453060 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.974 local terms energy: -198.906072 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -46.637 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -441.261070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.261070 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -129.899 Base-Backbone interact. energy: 0.513 local terms energy: -193.564734 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -308.581161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581161 (E_RNA) where: Base-Base interactions energy: -140.287 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.177 local terms energy: -168.116590 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -241.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.034944 (E_RNA) where: Base-Base interactions energy: -109.672 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.952 local terms energy: -130.410863 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: 5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -898.588408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.588408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.588408 (E_RNA) where: Base-Base interactions energy: -605.560 where: short stacking energy: -253.231 Base-Backbone interact. energy: -0.917 local terms energy: -292.111124 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -88.290 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -852.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.676217 (E_RNA) where: Base-Base interactions energy: -586.367 where: short stacking energy: -239.650 Base-Backbone interact. energy: -1.340 local terms energy: -264.969663 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -76.716 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -801.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.135612 (E_RNA) where: Base-Base interactions energy: -558.582 where: short stacking energy: -243.346 Base-Backbone interact. energy: -0.183 local terms energy: -242.371307 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -760.517702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.517702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.517702 (E_RNA) where: Base-Base interactions energy: -515.134 where: short stacking energy: -217.610 Base-Backbone interact. energy: -0.757 local terms energy: -244.626657 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -64.758 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -632.272596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272596 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -185.766 Base-Backbone interact. energy: -1.032 local terms energy: -210.933233 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -45.566 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: 232 Temperature: 1.150000 Total energy: -658.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.515079 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -192.867 Base-Backbone interact. energy: -0.635 local terms energy: -229.860997 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -489.717717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717717 (E_RNA) where: Base-Base interactions energy: -290.298 where: short stacking energy: -133.122 Base-Backbone interact. energy: -1.123 local terms energy: -198.296334 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -34.202 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -441.175662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.175662 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -132.864 Base-Backbone interact. energy: 0.336 local terms energy: -195.984742 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -31.551 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -314.263334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.263334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.263334 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -76.390 Base-Backbone interact. energy: -1.185 local terms energy: -159.476773 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -233.088618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088618 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -65.803 Base-Backbone interact. energy: 0.248 local terms energy: -129.156097 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -891.363169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.363169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.363169 (E_RNA) where: Base-Base interactions energy: -616.641 where: short stacking energy: -262.626 Base-Backbone interact. energy: 0.193 local terms energy: -274.914341 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -826.446739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.446739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.446739 (E_RNA) where: Base-Base interactions energy: -567.981 where: short stacking energy: -247.723 Base-Backbone interact. energy: -0.766 local terms energy: -257.699472 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -71.194 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -852.298889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.298889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.298889 (E_RNA) where: Base-Base interactions energy: -584.113 where: short stacking energy: -241.404 Base-Backbone interact. energy: -0.292 local terms energy: -267.894204 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -777.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.217260 (E_RNA) where: Base-Base interactions energy: -535.232 where: short stacking energy: -233.985 Base-Backbone interact. energy: -0.348 local terms energy: -241.637192 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -62.475 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -632.945873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.945873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.945873 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -194.151 Base-Backbone interact. energy: -1.557 local terms energy: -218.207413 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -667.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.321652 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -201.043 Base-Backbone interact. energy: -0.812 local terms energy: -233.070177 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -57.903 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -490.450174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450174 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.633 local terms energy: -193.677880 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -40.477 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -418.919855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.919855 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -104.267 Base-Backbone interact. energy: 1.680 local terms energy: -185.404264 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -304.126322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126322 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -99.014 Base-Backbone interact. energy: 0.268 local terms energy: -138.655090 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -9.802 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -197.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.654616 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -61.793 Base-Backbone interact. energy: -1.486 local terms energy: -125.106216 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: 2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -902.421883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.421883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.421883 (E_RNA) where: Base-Base interactions energy: -619.355 where: short stacking energy: -257.945 Base-Backbone interact. energy: -0.634 local terms energy: -282.432429 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -82.153 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -812.648610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.648610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.648610 (E_RNA) where: Base-Base interactions energy: -541.781 where: short stacking energy: -235.619 Base-Backbone interact. energy: -0.372 local terms energy: -270.496055 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -69.490 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -843.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.906751 (E_RNA) where: Base-Base interactions energy: -573.429 where: short stacking energy: -246.305 Base-Backbone interact. energy: -0.166 local terms energy: -270.311671 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -753.055885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.055885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.055885 (E_RNA) where: Base-Base interactions energy: -515.798 where: short stacking energy: -226.138 Base-Backbone interact. energy: 0.644 local terms energy: -237.901011 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -60.373 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -679.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.156588 (E_RNA) where: Base-Base interactions energy: -466.561 where: short stacking energy: -206.159 Base-Backbone interact. energy: -0.958 local terms energy: -211.638133 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -626.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.483711 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -178.570 Base-Backbone interact. energy: -1.631 local terms energy: -211.253432 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -451.838593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838593 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -124.531 Base-Backbone interact. energy: -1.396 local terms energy: -194.057557 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -493.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732954 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -149.300 Base-Backbone interact. energy: 1.594 local terms energy: -183.888861 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -41.185 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -317.010863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.010863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.010863 (E_RNA) where: Base-Base interactions energy: -156.871 where: short stacking energy: -90.829 Base-Backbone interact. energy: 1.670 local terms energy: -161.809696 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -9.620 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -215.646790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.646790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.646790 (E_RNA) where: Base-Base interactions energy: -95.213 where: short stacking energy: -55.456 Base-Backbone interact. energy: -1.317 local terms energy: -119.116857 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -909.571729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.571729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.571729 (E_RNA) where: Base-Base interactions energy: -620.365 where: short stacking energy: -265.733 Base-Backbone interact. energy: -1.096 local terms energy: -288.110598 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -89.810 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -853.997799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.997799 (E_RNA) where: Base-Base interactions energy: -591.613 where: short stacking energy: -248.975 Base-Backbone interact. energy: -1.473 local terms energy: -260.912155 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -79.056 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -806.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.695528 (E_RNA) where: Base-Base interactions energy: -558.381 where: short stacking energy: -231.192 Base-Backbone interact. energy: -0.505 local terms energy: -247.810297 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -71.656 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: 235 Temperature: 1.050000 Total energy: -759.526681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.526681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.526681 (E_RNA) where: Base-Base interactions energy: -522.356 where: short stacking energy: -223.661 Base-Backbone interact. energy: -0.489 local terms energy: -236.681545 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -675.094574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.094574 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -197.637 Base-Backbone interact. energy: -0.537 local terms energy: -231.977474 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -652.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398965 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -191.496 Base-Backbone interact. energy: 5.175 local terms energy: -240.849782 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -479.464422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464422 (E_RNA) where: Base-Base interactions energy: -302.525 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.277 local terms energy: -176.661933 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -36.268 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -453.556637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.556637 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -117.010 Base-Backbone interact. energy: 2.881 local terms energy: -198.065870 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -28.368 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -296.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.717494 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.841 local terms energy: -144.527555 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: 0.694 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -226.731794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.731794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.731794 (E_RNA) where: Base-Base interactions energy: -100.591 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.437 local terms energy: -125.703253 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: 13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -899.060141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.060141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.060141 (E_RNA) where: Base-Base interactions energy: -624.930 where: short stacking energy: -264.271 Base-Backbone interact. energy: -0.126 local terms energy: -274.004865 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -84.023 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: 236 Temperature: 0.950000 Total energy: -848.753565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.753565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.753565 (E_RNA) where: Base-Base interactions energy: -583.752 where: short stacking energy: -252.246 Base-Backbone interact. energy: -0.517 local terms energy: -264.484521 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -795.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.151195 (E_RNA) where: Base-Base interactions energy: -535.155 where: short stacking energy: -230.579 Base-Backbone interact. energy: -1.584 local terms energy: -258.412035 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -65.859 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -787.856898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.856898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856898 (E_RNA) where: Base-Base interactions energy: -537.985 where: short stacking energy: -239.388 Base-Backbone interact. energy: -1.618 local terms energy: -248.254155 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -74.255 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -683.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.019000 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -212.062 Base-Backbone interact. energy: 1.412 local terms energy: -233.133296 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -618.828979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.828979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828979 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -182.938 Base-Backbone interact. energy: -0.844 local terms energy: -226.719650 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -54.512 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -451.786839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.786839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.786839 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -104.729 Base-Backbone interact. energy: 0.068 local terms energy: -188.010586 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -428.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390759 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.622 local terms energy: -186.228278 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -30.314 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -218.285688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285688 (E_RNA) where: Base-Base interactions energy: -68.377 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.214 local terms energy: -149.694970 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -25.163 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -294.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.472816 (E_RNA) where: Base-Base interactions energy: -146.197 where: short stacking energy: -93.271 Base-Backbone interact. energy: -1.706 local terms energy: -146.570070 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -10.152 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -902.897924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.897924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.897924 (E_RNA) where: Base-Base interactions energy: -629.928 where: short stacking energy: -256.389 Base-Backbone interact. energy: -0.871 local terms energy: -272.098273 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -86.347 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -854.390691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.390691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.390691 (E_RNA) where: Base-Base interactions energy: -572.650 where: short stacking energy: -251.651 Base-Backbone interact. energy: -1.456 local terms energy: -280.284869 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -80.337 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -809.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.795519 (E_RNA) where: Base-Base interactions energy: -543.950 where: short stacking energy: -228.782 Base-Backbone interact. energy: 0.495 local terms energy: -266.340744 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -796.175206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.175206 (E_RNA) where: Base-Base interactions energy: -538.839 where: short stacking energy: -227.455 Base-Backbone interact. energy: -1.270 local terms energy: -256.065719 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -686.467871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.467871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.467871 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.299 local terms energy: -222.977764 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -619.747620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.747620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.747620 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -168.244 Base-Backbone interact. energy: -1.572 local terms energy: -225.701071 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -50.717 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -467.095447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.095447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.095447 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -135.104 Base-Backbone interact. energy: 1.837 local terms energy: -194.539404 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -29.179 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -440.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584469 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -125.592 Base-Backbone interact. energy: -1.224 local terms energy: -189.550018 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -28.420 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -236.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.642500 (E_RNA) where: Base-Base interactions energy: -92.952 where: short stacking energy: -55.409 Base-Backbone interact. energy: 1.316 local terms energy: -145.005810 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: 9.361 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -308.484922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.484922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.484922 (E_RNA) where: Base-Base interactions energy: -162.991 where: short stacking energy: -73.285 Base-Backbone interact. energy: 1.588 local terms energy: -147.082360 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: 0.614 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: 238 Temperature: 0.900000 Total energy: -909.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.893163 (E_RNA) where: Base-Base interactions energy: -611.661 where: short stacking energy: -265.390 Base-Backbone interact. energy: -0.616 local terms energy: -297.616056 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -877.425951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.425951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.425951 (E_RNA) where: Base-Base interactions energy: -609.211 where: short stacking energy: -261.993 Base-Backbone interact. energy: -0.261 local terms energy: -267.954283 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -809.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.258423 (E_RNA) where: Base-Base interactions energy: -558.756 where: short stacking energy: -254.809 Base-Backbone interact. energy: -0.472 local terms energy: -250.029832 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -764.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.307614 (E_RNA) where: Base-Base interactions energy: -523.905 where: short stacking energy: -234.603 Base-Backbone interact. energy: -0.377 local terms energy: -240.025259 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -68.799 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -704.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.017013 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -198.884 Base-Backbone interact. energy: -0.566 local terms energy: -234.822172 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -58.574 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -616.331906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.331906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.331906 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -167.597 Base-Backbone interact. energy: -2.014 local terms energy: -212.207965 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -42.078 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -496.940696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.940696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940696 (E_RNA) where: Base-Base interactions energy: -306.462 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.618 local terms energy: -189.860640 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -376.634148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634148 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -110.742 Base-Backbone interact. energy: -2.054 local terms energy: -164.564680 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -15.759 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -313.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243191 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -111.948 Base-Backbone interact. energy: 0.786 local terms energy: -139.867904 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -17.997 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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -217.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.116354 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -53.663 Base-Backbone interact. energy: 0.484 local terms energy: -153.724939 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: 8.360 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -903.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.530741 (E_RNA) where: Base-Base interactions energy: -620.073 where: short stacking energy: -254.193 Base-Backbone interact. energy: 0.327 local terms energy: -283.784317 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -874.027568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.027568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.027568 (E_RNA) where: Base-Base interactions energy: -598.722 where: short stacking energy: -263.891 Base-Backbone interact. energy: -2.482 local terms energy: -272.823056 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -831.437858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.437858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437858 (E_RNA) where: Base-Base interactions energy: -565.881 where: short stacking energy: -244.071 Base-Backbone interact. energy: -0.820 local terms energy: -264.737201 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -33.151 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -770.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.372733 (E_RNA) where: Base-Base interactions energy: -527.227 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.584 local terms energy: -242.561943 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -662.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.571120 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -187.589 Base-Backbone interact. energy: -0.459 local terms energy: -243.566008 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -628.834362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834362 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.917 local terms energy: -220.854312 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -31.772 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -509.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070122 (E_RNA) where: Base-Base interactions energy: -311.587 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.766 local terms energy: -196.717125 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -343.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.237394 (E_RNA) where: Base-Base interactions energy: -185.088 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.262 local terms energy: -157.887904 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -13.353 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -324.857022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.857022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857022 (E_RNA) where: Base-Base interactions energy: -188.994 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.662 local terms energy: -135.200917 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -5.297 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -252.476039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.476039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.476039 (E_RNA) where: Base-Base interactions energy: -114.805 where: short stacking energy: -68.669 Base-Backbone interact. energy: 3.749 local terms energy: -141.419822 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -2.958 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -898.767248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.767248 (E_RNA) where: Base-Base interactions energy: -615.947 where: short stacking energy: -258.430 Base-Backbone interact. energy: -0.152 local terms energy: -282.667700 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -85.301 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -864.749267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749267 (E_RNA) where: Base-Base interactions energy: -581.568 where: short stacking energy: -253.228 Base-Backbone interact. energy: -0.759 local terms energy: -282.422114 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -792.601783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.601783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.601783 (E_RNA) where: Base-Base interactions energy: -529.145 where: short stacking energy: -219.814 Base-Backbone interact. energy: -2.633 local terms energy: -260.824125 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -771.971875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.971875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.971875 (E_RNA) where: Base-Base interactions energy: -515.430 where: short stacking energy: -237.591 Base-Backbone interact. energy: -1.209 local terms energy: -255.332927 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -61.988 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -663.216191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.216191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.216191 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -204.319 Base-Backbone interact. energy: 1.736 local terms energy: -223.300460 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -614.586109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.586109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.586109 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.116 local terms energy: -215.860358 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -492.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567114 (E_RNA) where: Base-Base interactions energy: -290.855 where: short stacking energy: -118.554 Base-Backbone interact. energy: 2.431 local terms energy: -204.143165 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -332.981479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.981479 (E_RNA) where: Base-Base interactions energy: -169.906 where: short stacking energy: -105.025 Base-Backbone interact. energy: -1.056 local terms energy: -162.019751 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -315.896807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.896807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.896807 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -91.093 Base-Backbone interact. energy: -2.780 local terms energy: -148.051266 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -235.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.429951 (E_RNA) where: Base-Base interactions energy: -57.689 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.392 local terms energy: -177.349558 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -894.091587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.091587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.091587 (E_RNA) where: Base-Base interactions energy: -600.112 where: short stacking energy: -263.270 Base-Backbone interact. energy: -0.373 local terms energy: -293.606814 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -83.746 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -855.632223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.632223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.632223 (E_RNA) where: Base-Base interactions energy: -584.992 where: short stacking energy: -245.166 Base-Backbone interact. energy: -0.416 local terms energy: -270.223728 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -74.136 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -800.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.729839 (E_RNA) where: Base-Base interactions energy: -536.921 where: short stacking energy: -232.947 Base-Backbone interact. energy: -1.204 local terms energy: -262.605365 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -72.563 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -775.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.816905 (E_RNA) where: Base-Base interactions energy: -520.085 where: short stacking energy: -215.941 Base-Backbone interact. energy: -0.496 local terms energy: -255.236152 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -58.463 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -675.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.865396 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -205.889 Base-Backbone interact. energy: 1.498 local terms energy: -243.337671 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -58.330 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -605.057911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057911 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.201 local terms energy: -202.655398 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -492.468358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468358 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.286 local terms energy: -200.327955 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -22.107 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -320.781318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781318 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -96.366 Base-Backbone interact. energy: 0.244 local terms energy: -131.314755 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -2.694 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -301.317168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.317168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.317168 (E_RNA) where: Base-Base interactions energy: -151.380 where: short stacking energy: -90.539 Base-Backbone interact. energy: 0.567 local terms energy: -150.503773 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -195.251524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.251524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.251524 (E_RNA) where: Base-Base interactions energy: -55.001 where: short stacking energy: -55.167 Base-Backbone interact. energy: -1.328 local terms energy: -138.923245 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: 4.686 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -885.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.717355 (E_RNA) where: Base-Base interactions energy: -598.203 where: short stacking energy: -256.812 Base-Backbone interact. energy: -0.377 local terms energy: -287.138018 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -83.891 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -864.688428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.688428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.688428 (E_RNA) where: Base-Base interactions energy: -589.951 where: short stacking energy: -260.681 Base-Backbone interact. energy: -0.852 local terms energy: -273.885186 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -788.512261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.512261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.512261 (E_RNA) where: Base-Base interactions energy: -547.756 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.803 local terms energy: -239.952722 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -30.339 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -763.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.089372 (E_RNA) where: Base-Base interactions energy: -509.790 where: short stacking energy: -222.812 Base-Backbone interact. energy: -0.836 local terms energy: -252.462854 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -66.333 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -665.967568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.967568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.967568 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -194.882 Base-Backbone interact. energy: -1.733 local terms energy: -225.731650 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -49.155 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -627.429040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.429040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.429040 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.994 local terms energy: -222.562759 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -518.271262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.271262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271262 (E_RNA) where: Base-Base interactions energy: -325.491 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.144 local terms energy: -192.636192 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -33.804 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -374.216432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.216432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.216432 (E_RNA) where: Base-Base interactions energy: -207.619 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.241 local terms energy: -166.356498 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -24.884 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -310.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.389671 (E_RNA) where: Base-Base interactions energy: -167.578 where: short stacking energy: -90.055 Base-Backbone interact. energy: -1.111 local terms energy: -141.701220 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -218.807419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807419 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -60.773 Base-Backbone interact. energy: -2.423 local terms energy: -148.388505 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -4.830 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: 243 Temperature: 0.900000 Total energy: -883.056532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.056532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.056532 (E_RNA) where: Base-Base interactions energy: -617.375 where: short stacking energy: -254.893 Base-Backbone interact. energy: -0.709 local terms energy: -264.971963 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -83.903 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -852.924638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.924638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.924638 (E_RNA) where: Base-Base interactions energy: -592.028 where: short stacking energy: -245.843 Base-Backbone interact. energy: -0.187 local terms energy: -260.709112 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -75.281 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -785.261829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.261829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.261829 (E_RNA) where: Base-Base interactions energy: -531.033 where: short stacking energy: -218.463 Base-Backbone interact. energy: -1.475 local terms energy: -252.753221 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -793.365592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.365592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.365592 (E_RNA) where: Base-Base interactions energy: -520.679 where: short stacking energy: -233.015 Base-Backbone interact. energy: -0.248 local terms energy: -272.438617 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -67.655 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -678.949576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.949576 (E_RNA) where: Base-Base interactions energy: -467.678 where: short stacking energy: -196.270 Base-Backbone interact. energy: 0.896 local terms energy: -212.167718 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -56.841 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -636.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.583051 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -178.844 Base-Backbone interact. energy: 0.382 local terms energy: -213.764345 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.202 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -496.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111930 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -142.931 Base-Backbone interact. energy: 1.177 local terms energy: -178.843686 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -358.860639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.860639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860639 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -98.405 Base-Backbone interact. energy: 1.940 local terms energy: -187.494193 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -15.719 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -322.446286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.446286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.446286 (E_RNA) where: Base-Base interactions energy: -169.124 where: short stacking energy: -72.356 Base-Backbone interact. energy: -1.057 local terms energy: -152.265115 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: 5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -220.330795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330795 (E_RNA) where: Base-Base interactions energy: -94.456 where: short stacking energy: -61.126 Base-Backbone interact. energy: 0.200 local terms energy: -126.075295 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: 3.973 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -896.350282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.350282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.350282 (E_RNA) where: Base-Base interactions energy: -613.276 where: short stacking energy: -268.868 Base-Backbone interact. energy: -0.523 local terms energy: -282.550880 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -86.881 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -844.917302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.917302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.917302 (E_RNA) where: Base-Base interactions energy: -580.651 where: short stacking energy: -258.766 Base-Backbone interact. energy: 1.499 local terms energy: -265.765262 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -804.912901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.912901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.912901 (E_RNA) where: Base-Base interactions energy: -545.603 where: short stacking energy: -245.236 Base-Backbone interact. energy: -1.154 local terms energy: -258.155853 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -73.382 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -775.438551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.438551 (E_RNA) where: Base-Base interactions energy: -528.686 where: short stacking energy: -201.639 Base-Backbone interact. energy: -1.168 local terms energy: -245.584518 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -626.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414231 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -170.102 Base-Backbone interact. energy: -1.877 local terms energy: -229.669067 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -31.631 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -640.649188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.649188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.649188 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -184.922 Base-Backbone interact. energy: -2.091 local terms energy: -203.000834 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -512.442172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442172 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.279 local terms energy: -214.536537 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -357.161784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161784 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -88.622 Base-Backbone interact. energy: -2.386 local terms energy: -146.717985 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -340.945073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.945073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.945073 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.372 local terms energy: -166.027761 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -217.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.350914 (E_RNA) where: Base-Base interactions energy: -72.444 where: short stacking energy: -50.516 Base-Backbone interact. energy: -1.265 local terms energy: -143.641856 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: 12.454 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -911.400016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.400016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.400016 (E_RNA) where: Base-Base interactions energy: -620.433 where: short stacking energy: -248.734 Base-Backbone interact. energy: 0.545 local terms energy: -291.511620 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -80.575 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -849.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.552076 (E_RNA) where: Base-Base interactions energy: -577.031 where: short stacking energy: -258.577 Base-Backbone interact. energy: -1.282 local terms energy: -271.238822 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -803.687307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.687307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.687307 (E_RNA) where: Base-Base interactions energy: -542.662 where: short stacking energy: -235.463 Base-Backbone interact. energy: -0.782 local terms energy: -260.243748 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -74.945 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -779.392707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.392707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.392707 (E_RNA) where: Base-Base interactions energy: -530.123 where: short stacking energy: -213.896 Base-Backbone interact. energy: -2.622 local terms energy: -246.647800 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -61.846 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -655.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.610868 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -188.970 Base-Backbone interact. energy: -0.469 local terms energy: -240.907211 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -53.824 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -627.912791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.912791 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -171.912 Base-Backbone interact. energy: 4.594 local terms energy: -226.205720 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -42.447 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -506.403484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.403484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403484 (E_RNA) where: Base-Base interactions energy: -319.194 where: short stacking energy: -138.106 Base-Backbone interact. energy: -1.220 local terms energy: -185.988703 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -370.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199749 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -107.144 Base-Backbone interact. energy: 2.280 local terms energy: -168.487975 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -15.914 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: 245 Temperature: 1.300000 Total energy: -328.576193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576193 (E_RNA) where: Base-Base interactions energy: -181.005 where: short stacking energy: -76.843 Base-Backbone interact. energy: 0.666 local terms energy: -148.236794 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -237.504261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504261 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.428 local terms energy: -155.900753 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -8.319 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -916.627781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.627781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.627781 (E_RNA) where: Base-Base interactions energy: -632.352 where: short stacking energy: -258.596 Base-Backbone interact. energy: 0.572 local terms energy: -284.847140 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -85.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -845.350221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.350221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.350221 (E_RNA) where: Base-Base interactions energy: -582.468 where: short stacking energy: -246.366 Base-Backbone interact. energy: -0.854 local terms energy: -262.027629 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -822.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.921456 (E_RNA) where: Base-Base interactions energy: -560.593 where: short stacking energy: -244.289 Base-Backbone interact. energy: -0.735 local terms energy: -261.593546 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -775.176294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.176294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.176294 (E_RNA) where: Base-Base interactions energy: -528.769 where: short stacking energy: -228.079 Base-Backbone interact. energy: 0.121 local terms energy: -246.528317 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -675.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.073537 (E_RNA) where: Base-Base interactions energy: -457.787 where: short stacking energy: -196.937 Base-Backbone interact. energy: -0.584 local terms energy: -216.702372 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -50.711 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -599.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208749 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -176.978 Base-Backbone interact. energy: -2.099 local terms energy: -223.943539 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -524.973580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973580 (E_RNA) where: Base-Base interactions energy: -322.925 where: short stacking energy: -134.818 Base-Backbone interact. energy: -1.798 local terms energy: -200.250521 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -379.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.717123 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.792 local terms energy: -170.725925 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -18.447 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -303.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.248727 (E_RNA) where: Base-Base interactions energy: -147.721 where: short stacking energy: -81.498 Base-Backbone interact. energy: 4.767 local terms energy: -160.294859 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -210.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.462752 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -56.513 Base-Backbone interact. energy: -0.067 local terms energy: -145.251314 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -8.796 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -897.768308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.768308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.768308 (E_RNA) where: Base-Base interactions energy: -625.427 where: short stacking energy: -261.376 Base-Backbone interact. energy: -0.237 local terms energy: -272.103781 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -83.794 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -862.299623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.299623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.299623 (E_RNA) where: Base-Base interactions energy: -592.929 where: short stacking energy: -253.504 Base-Backbone interact. energy: -0.666 local terms energy: -268.704701 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -77.203 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -789.313613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.313613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.313613 (E_RNA) where: Base-Base interactions energy: -540.115 where: short stacking energy: -230.416 Base-Backbone interact. energy: -0.455 local terms energy: -248.743248 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -810.776693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.776693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.776693 (E_RNA) where: Base-Base interactions energy: -555.106 where: short stacking energy: -246.475 Base-Backbone interact. energy: 3.009 local terms energy: -258.679617 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -682.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.815151 (E_RNA) where: Base-Base interactions energy: -454.188 where: short stacking energy: -197.956 Base-Backbone interact. energy: 0.453 local terms energy: -229.079929 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -596.462495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462495 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -164.055 Base-Backbone interact. energy: 1.991 local terms energy: -199.988668 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -39.336 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -498.222550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222550 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.708 local terms energy: -182.053623 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -26.951 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -320.838326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.838326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.838326 (E_RNA) where: Base-Base interactions energy: -160.019 where: short stacking energy: -85.794 Base-Backbone interact. energy: 1.950 local terms energy: -162.769109 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -359.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.530203 (E_RNA) where: Base-Base interactions energy: -191.220 where: short stacking energy: -102.338 Base-Backbone interact. energy: -1.927 local terms energy: -166.382880 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -3.720 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: 247 Temperature: 1.350000 Total energy: -216.759208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.759208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.759208 (E_RNA) where: Base-Base interactions energy: -93.846 where: short stacking energy: -68.372 Base-Backbone interact. energy: -1.451 local terms energy: -121.462258 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: 6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -901.314823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.314823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.314823 (E_RNA) where: Base-Base interactions energy: -622.115 where: short stacking energy: -270.059 Base-Backbone interact. energy: 0.892 local terms energy: -280.092566 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -82.084 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -864.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.098424 (E_RNA) where: Base-Base interactions energy: -586.110 where: short stacking energy: -240.095 Base-Backbone interact. energy: -0.902 local terms energy: -277.086364 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -800.361500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.361500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.361500 (E_RNA) where: Base-Base interactions energy: -544.307 where: short stacking energy: -224.753 Base-Backbone interact. energy: -2.214 local terms energy: -253.840842 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -777.335226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.335226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.335226 (E_RNA) where: Base-Base interactions energy: -532.254 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.206 local terms energy: -244.875258 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -672.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.021959 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -171.625 Base-Backbone interact. energy: -1.367 local terms energy: -236.656166 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -640.263078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.263078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.263078 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.218 local terms energy: -209.079670 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -52.167 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: 248 Temperature: 1.200000 Total energy: -538.041305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041305 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.185 local terms energy: -187.975898 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -321.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.378693 (E_RNA) where: Base-Base interactions energy: -188.990 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.550 local terms energy: -131.838067 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -2.013 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -343.010199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.010199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.010199 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.699 local terms energy: -144.503783 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -13.013 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: 248 Temperature: 1.350000 Total energy: -212.009495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.009495 (E_RNA) where: Base-Base interactions energy: -67.194 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.664 local terms energy: -144.151486 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: 13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -899.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.248106 (E_RNA) where: Base-Base interactions energy: -605.112 where: short stacking energy: -261.735 Base-Backbone interact. energy: -0.148 local terms energy: -293.987421 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -41.959 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -871.731743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.731743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.731743 (E_RNA) where: Base-Base interactions energy: -601.856 where: short stacking energy: -256.905 Base-Backbone interact. energy: -0.316 local terms energy: -269.559783 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -796.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.635210 (E_RNA) where: Base-Base interactions energy: -533.215 where: short stacking energy: -228.830 Base-Backbone interact. energy: 1.782 local terms energy: -265.202261 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -766.068207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.068207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.068207 (E_RNA) where: Base-Base interactions energy: -518.725 where: short stacking energy: -221.165 Base-Backbone interact. energy: -0.796 local terms energy: -246.547142 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -66.017 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -654.563501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.563501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.563501 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -189.185 Base-Backbone interact. energy: 0.547 local terms energy: -218.746992 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -630.384527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.384527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.384527 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -172.788 Base-Backbone interact. energy: -1.014 local terms energy: -223.360154 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -535.219969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219969 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -140.408 Base-Backbone interact. energy: 1.833 local terms energy: -197.874698 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -36.885 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -346.606651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.606651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.606651 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.289 local terms energy: -162.502682 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -15.544 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -297.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.771909 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -81.415 Base-Backbone interact. energy: 0.869 local terms energy: -132.393994 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: 6.730 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -216.623698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623698 (E_RNA) where: Base-Base interactions energy: -82.358 where: short stacking energy: -44.833 Base-Backbone interact. energy: -1.553 local terms energy: -132.712564 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -12.165 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -903.948880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.948880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.948880 (E_RNA) where: Base-Base interactions energy: -628.389 where: short stacking energy: -272.138 Base-Backbone interact. energy: -0.315 local terms energy: -275.244912 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -853.006552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.006552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.006552 (E_RNA) where: Base-Base interactions energy: -571.154 where: short stacking energy: -255.744 Base-Backbone interact. energy: -0.344 local terms energy: -281.509346 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -75.828 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -796.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.693491 (E_RNA) where: Base-Base interactions energy: -522.311 where: short stacking energy: -227.308 Base-Backbone interact. energy: -0.739 local terms energy: -273.642910 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -72.694 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -790.678081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.678081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.678081 (E_RNA) where: Base-Base interactions energy: -521.565 where: short stacking energy: -219.316 Base-Backbone interact. energy: -0.372 local terms energy: -268.740797 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -68.513 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -665.922930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.922930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.922930 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -200.651 Base-Backbone interact. energy: -0.523 local terms energy: -231.305387 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -62.836 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -614.902099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.902099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902099 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -183.683 Base-Backbone interact. energy: -1.800 local terms energy: -212.721041 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -527.703713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703713 (E_RNA) where: Base-Base interactions energy: -341.278 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.453 local terms energy: -186.878487 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -344.600676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.600676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.600676 (E_RNA) where: Base-Base interactions energy: -185.936 where: short stacking energy: -88.226 Base-Backbone interact. energy: 0.440 local terms energy: -159.104691 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -5.829 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -381.488979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.488979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.488979 (E_RNA) where: Base-Base interactions energy: -213.432 where: short stacking energy: -110.174 Base-Backbone interact. energy: -1.314 local terms energy: -166.743417 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -219.205450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.205450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.205450 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -59.516 Base-Backbone interact. energy: -0.411 local terms energy: -148.263708 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -908.024024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.024024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.024024 (E_RNA) where: Base-Base interactions energy: -619.980 where: short stacking energy: -260.524 Base-Backbone interact. energy: -0.426 local terms energy: -287.618524 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -85.555 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -858.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.020641 (E_RNA) where: Base-Base interactions energy: -584.899 where: short stacking energy: -244.446 Base-Backbone interact. energy: -0.819 local terms energy: -272.303001 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -74.513 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -789.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.836545 (E_RNA) where: Base-Base interactions energy: -529.969 where: short stacking energy: -225.367 Base-Backbone interact. energy: 1.156 local terms energy: -261.022761 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -774.838723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.838723 (E_RNA) where: Base-Base interactions energy: -529.733 where: short stacking energy: -212.318 Base-Backbone interact. energy: 0.244 local terms energy: -245.349177 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -64.672 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -656.071272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.071272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071272 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.641 local terms energy: -233.366120 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -609.410397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.410397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410397 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -176.735 Base-Backbone interact. energy: 0.334 local terms energy: -207.191914 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -45.053 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -516.858367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858367 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.767 local terms energy: -208.880266 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -315.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.082841 (E_RNA) where: Base-Base interactions energy: -143.565 where: short stacking energy: -70.790 Base-Backbone interact. energy: -1.191 local terms energy: -170.326342 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -3.215 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -341.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.616314 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -91.855 Base-Backbone interact. energy: -1.997 local terms energy: -164.498365 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -8.678 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -231.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776210 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -65.974 Base-Backbone interact. energy: -1.597 local terms energy: -149.004724 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -0.262 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: 252 Temperature: 0.900000 Total energy: -894.794493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.794493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.794493 (E_RNA) where: Base-Base interactions energy: -611.415 where: short stacking energy: -267.856 Base-Backbone interact. energy: -0.139 local terms energy: -283.240508 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -86.649 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -872.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.693420 (E_RNA) where: Base-Base interactions energy: -593.093 where: short stacking energy: -247.916 Base-Backbone interact. energy: -1.311 local terms energy: -278.289282 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -810.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029501 (E_RNA) where: Base-Base interactions energy: -549.482 where: short stacking energy: -246.905 Base-Backbone interact. energy: 0.045 local terms energy: -260.592008 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -71.869 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -793.577290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.577290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.577290 (E_RNA) where: Base-Base interactions energy: -543.840 where: short stacking energy: -244.115 Base-Backbone interact. energy: -1.981 local terms energy: -247.755981 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -68.378 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -688.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.138818 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.485 local terms energy: -243.848900 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -615.987296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.987296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987296 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.467 local terms energy: -216.996431 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -558.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494905 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.784 local terms energy: -190.040743 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -27.740 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -307.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.583146 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.820 local terms energy: -160.433276 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -360.404518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.404518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404518 (E_RNA) where: Base-Base interactions energy: -199.172 where: short stacking energy: -104.648 Base-Backbone interact. energy: 0.400 local terms energy: -161.632462 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -202.655066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655066 (E_RNA) where: Base-Base interactions energy: -87.912 where: short stacking energy: -55.410 Base-Backbone interact. energy: -1.792 local terms energy: -112.951987 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: 4.528 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -890.560494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.560494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.560494 (E_RNA) where: Base-Base interactions energy: -610.986 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.043 local terms energy: -279.531447 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -868.856135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.856135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.856135 (E_RNA) where: Base-Base interactions energy: -584.784 where: short stacking energy: -250.321 Base-Backbone interact. energy: 0.939 local terms energy: -285.010652 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -45.594 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: 253 Temperature: 1.000000 Total energy: -802.886679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.886679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.886679 (E_RNA) where: Base-Base interactions energy: -539.121 where: short stacking energy: -233.204 Base-Backbone interact. energy: -1.064 local terms energy: -262.701642 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -764.742179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.742179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.742179 (E_RNA) where: Base-Base interactions energy: -524.019 where: short stacking energy: -217.840 Base-Backbone interact. energy: -1.911 local terms energy: -238.812307 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -683.434307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.434307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.434307 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -191.256 Base-Backbone interact. energy: 0.453 local terms energy: -247.101817 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -62.429 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -614.102283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.102283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102283 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -167.898 Base-Backbone interact. energy: 0.431 local terms energy: -212.884311 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -564.728519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728519 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.648 local terms energy: -195.054861 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -408.909893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.909893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.909893 (E_RNA) where: Base-Base interactions energy: -236.505 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.741 local terms energy: -171.663718 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -322.955601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.955601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.955601 (E_RNA) where: Base-Base interactions energy: -174.971 where: short stacking energy: -96.740 Base-Backbone interact. energy: -2.038 local terms energy: -145.946988 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -2.061 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -262.752192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.752192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.752192 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.773 local terms energy: -156.794736 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -907.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.624225 (E_RNA) where: Base-Base interactions energy: -630.877 where: short stacking energy: -245.812 Base-Backbone interact. energy: -1.082 local terms energy: -275.665396 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -73.923 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -876.698659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.698659 (E_RNA) where: Base-Base interactions energy: -590.682 where: short stacking energy: -265.248 Base-Backbone interact. energy: -0.813 local terms energy: -285.203927 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -78.294 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: 254 Temperature: 1.000000 Total energy: -811.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.181795 (E_RNA) where: Base-Base interactions energy: -549.700 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.263 local terms energy: -260.218760 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -73.042 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -783.316799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.316799 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -226.897 Base-Backbone interact. energy: -0.980 local terms energy: -246.636202 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -66.041 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -697.347954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.347954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.347954 (E_RNA) where: Base-Base interactions energy: -463.662 where: short stacking energy: -187.401 Base-Backbone interact. energy: -0.898 local terms energy: -232.787247 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -58.534 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: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -634.931842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.931842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.931842 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -175.346 Base-Backbone interact. energy: 0.792 local terms energy: -209.656946 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -47.978 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -627.557425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.557425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.557425 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.850 local terms energy: -198.635282 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -382.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773351 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.540 local terms energy: -169.247856 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -17.728 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: 254 Temperature: 1.300000 Total energy: -385.596161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596161 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.633 local terms energy: -161.732667 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -22.922 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -218.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.191839 (E_RNA) where: Base-Base interactions energy: -68.985 where: short stacking energy: -65.570 Base-Backbone interact. energy: -1.117 local terms energy: -148.089486 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -897.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.269393 (E_RNA) where: Base-Base interactions energy: -620.857 where: short stacking energy: -242.940 Base-Backbone interact. energy: 0.668 local terms energy: -277.079900 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -877.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.848096 (E_RNA) where: Base-Base interactions energy: -598.117 where: short stacking energy: -263.856 Base-Backbone interact. energy: -1.275 local terms energy: -278.456595 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -796.248294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.248294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.248294 (E_RNA) where: Base-Base interactions energy: -537.528 where: short stacking energy: -235.017 Base-Backbone interact. energy: -0.460 local terms energy: -258.260311 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -67.655 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -777.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.708018 (E_RNA) where: Base-Base interactions energy: -528.818 where: short stacking energy: -229.242 Base-Backbone interact. energy: -1.230 local terms energy: -247.660234 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -676.486080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.486080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.486080 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -188.970 Base-Backbone interact. energy: -0.083 local terms energy: -238.489117 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -662.043784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.043784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.043784 (E_RNA) where: Base-Base interactions energy: -462.820 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.479 local terms energy: -198.743976 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.253 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -634.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.404043 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -159.290 Base-Backbone interact. energy: 0.767 local terms energy: -201.737846 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -393.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.988368 (E_RNA) where: Base-Base interactions energy: -221.560 where: short stacking energy: -108.448 Base-Backbone interact. energy: -0.849 local terms energy: -171.579368 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -393.996957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996957 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -112.413 Base-Backbone interact. energy: 0.559 local terms energy: -181.847163 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -223.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.415386 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.914 local terms energy: -151.310473 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.198 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -896.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.964977 (E_RNA) where: Base-Base interactions energy: -608.618 where: short stacking energy: -257.062 Base-Backbone interact. energy: -1.883 local terms energy: -286.464454 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -75.902 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: 256 Temperature: 0.950000 Total energy: -869.063575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.063575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.063575 (E_RNA) where: Base-Base interactions energy: -592.154 where: short stacking energy: -247.223 Base-Backbone interact. energy: 0.438 local terms energy: -277.347157 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -84.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -824.067927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.067927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.067927 (E_RNA) where: Base-Base interactions energy: -563.969 where: short stacking energy: -240.922 Base-Backbone interact. energy: -0.404 local terms energy: -259.694183 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -769.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.590159 (E_RNA) where: Base-Base interactions energy: -520.103 where: short stacking energy: -219.130 Base-Backbone interact. energy: -2.345 local terms energy: -247.141491 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -688.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.137790 (E_RNA) where: Base-Base interactions energy: -454.373 where: short stacking energy: -200.934 Base-Backbone interact. energy: -0.073 local terms energy: -233.691579 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -58.878 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -651.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.625438 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -188.838 Base-Backbone interact. energy: 3.210 local terms energy: -216.595905 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -51.940 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -645.752176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.752176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.752176 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -164.665 Base-Backbone interact. energy: 1.732 local terms energy: -209.704865 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -458.563685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563685 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -121.973 Base-Backbone interact. energy: 0.708 local terms energy: -185.965862 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -20.199 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: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -350.178164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178164 (E_RNA) where: Base-Base interactions energy: -204.344 where: short stacking energy: -106.423 Base-Backbone interact. energy: 0.718 local terms energy: -146.552774 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -13.484 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -220.943573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.943573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.943573 (E_RNA) where: Base-Base interactions energy: -77.131 where: short stacking energy: -58.820 Base-Backbone interact. energy: -1.267 local terms energy: -142.545936 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: 2.502 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -885.807936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.807936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.807936 (E_RNA) where: Base-Base interactions energy: -603.543 where: short stacking energy: -255.985 Base-Backbone interact. energy: -0.521 local terms energy: -281.743247 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -79.299 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -858.312474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.312474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.312474 (E_RNA) where: Base-Base interactions energy: -591.552 where: short stacking energy: -247.225 Base-Backbone interact. energy: -1.877 local terms energy: -264.883271 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -77.339 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -809.463190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.463190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.463190 (E_RNA) where: Base-Base interactions energy: -547.384 where: short stacking energy: -227.239 Base-Backbone interact. energy: 0.615 local terms energy: -262.694446 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -71.777 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: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -723.969641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.969641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.969641 (E_RNA) where: Base-Base interactions energy: -492.953 where: short stacking energy: -209.034 Base-Backbone interact. energy: -0.023 local terms energy: -230.993683 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -764.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.820703 (E_RNA) where: Base-Base interactions energy: -515.131 where: short stacking energy: -212.672 Base-Backbone interact. energy: -1.113 local terms energy: -248.576661 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -63.824 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -660.093365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.093365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.093365 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -187.078 Base-Backbone interact. energy: -1.076 local terms energy: -217.026573 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -25.502 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -620.235859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235859 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -163.214 Base-Backbone interact. energy: 1.778 local terms energy: -204.085520 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -490.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607696 (E_RNA) where: Base-Base interactions energy: -299.837 where: short stacking energy: -132.118 Base-Backbone interact. energy: 1.663 local terms energy: -192.433261 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -342.980340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.980340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.980340 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -111.815 Base-Backbone interact. energy: 0.303 local terms energy: -149.583947 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.151 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: 257 Temperature: 1.350000 Total energy: -230.675348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.675348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.675348 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.513 local terms energy: -141.121059 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -6.282 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -871.501685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.501685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.501685 (E_RNA) where: Base-Base interactions energy: -599.811 where: short stacking energy: -253.435 Base-Backbone interact. energy: -0.339 local terms energy: -271.351498 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -80.503 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -894.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.540658 (E_RNA) where: Base-Base interactions energy: -622.060 where: short stacking energy: -268.812 Base-Backbone interact. energy: -0.621 local terms energy: -271.859027 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -82.831 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -804.617825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.617825 (E_RNA) where: Base-Base interactions energy: -537.644 where: short stacking energy: -227.303 Base-Backbone interact. energy: -2.269 local terms energy: -264.705101 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -69.463 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: 258 Temperature: 1.050000 Total energy: -727.849321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.849321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.849321 (E_RNA) where: Base-Base interactions energy: -479.673 where: short stacking energy: -202.250 Base-Backbone interact. energy: -1.134 local terms energy: -247.042137 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -759.045137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.045137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.045137 (E_RNA) where: Base-Base interactions energy: -522.735 where: short stacking energy: -214.416 Base-Backbone interact. energy: -2.220 local terms energy: -234.090306 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -57.689 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: 258 Temperature: 1.150000 Total energy: -667.127253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.127253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.127253 (E_RNA) where: Base-Base interactions energy: -450.602 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.385 local terms energy: -216.141058 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -56.715 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -632.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.369697 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -177.306 Base-Backbone interact. energy: 0.592 local terms energy: -226.563774 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -47.915 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -524.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083592 (E_RNA) where: Base-Base interactions energy: -327.294 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.105 local terms energy: -196.685276 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -29.378 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -320.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.568516 (E_RNA) where: Base-Base interactions energy: -171.948 where: short stacking energy: -90.507 Base-Backbone interact. energy: -2.822 local terms energy: -145.798766 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -196.858698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.858698 (E_RNA) where: Base-Base interactions energy: -50.567 where: short stacking energy: -44.274 Base-Backbone interact. energy: -2.244 local terms energy: -144.047858 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: 0.113 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -888.803147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.803147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.803147 (E_RNA) where: Base-Base interactions energy: -610.092 where: short stacking energy: -256.445 Base-Backbone interact. energy: 0.328 local terms energy: -279.038701 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -83.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -895.841641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.841641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.841641 (E_RNA) where: Base-Base interactions energy: -622.509 where: short stacking energy: -257.481 Base-Backbone interact. energy: -0.327 local terms energy: -273.005320 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -82.661 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -800.408399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.408399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.408399 (E_RNA) where: Base-Base interactions energy: -548.582 where: short stacking energy: -223.525 Base-Backbone interact. energy: -0.839 local terms energy: -250.987289 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -66.625 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -786.909890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.909890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.909890 (E_RNA) where: Base-Base interactions energy: -530.632 where: short stacking energy: -243.803 Base-Backbone interact. energy: -0.885 local terms energy: -255.392223 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -700.753568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.753568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.753568 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -206.982 Base-Backbone interact. energy: -1.623 local terms energy: -239.611514 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -64.978 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: 259 Temperature: 1.150000 Total energy: -696.073782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.073782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.073782 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -187.741 Base-Backbone interact. energy: -1.297 local terms energy: -244.630456 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -60.288 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -601.540865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540865 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.267 local terms energy: -206.161720 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.005 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -479.434006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.434006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.434006 (E_RNA) where: Base-Base interactions energy: -294.521 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.507 local terms energy: -184.406282 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -307.410020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410020 (E_RNA) where: Base-Base interactions energy: -149.133 where: short stacking energy: -77.514 Base-Backbone interact. energy: -0.048 local terms energy: -158.229834 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -216.372563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.372563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.372563 (E_RNA) where: Base-Base interactions energy: -91.414 where: short stacking energy: -73.626 Base-Backbone interact. energy: -2.019 local terms energy: -122.939639 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: 5.028 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -900.169232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.169232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.169232 (E_RNA) where: Base-Base interactions energy: -603.767 where: short stacking energy: -258.138 Base-Backbone interact. energy: 1.207 local terms energy: -297.609149 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -82.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -869.583210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.583210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.583210 (E_RNA) where: Base-Base interactions energy: -595.260 where: short stacking energy: -254.127 Base-Backbone interact. energy: -0.164 local terms energy: -274.159308 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -78.085 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -804.362364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.362364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.362364 (E_RNA) where: Base-Base interactions energy: -548.760 where: short stacking energy: -226.092 Base-Backbone interact. energy: 0.809 local terms energy: -256.411365 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -70.994 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: 260 Temperature: 1.050000 Total energy: -796.595791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.595791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.595791 (E_RNA) where: Base-Base interactions energy: -544.522 where: short stacking energy: -247.888 Base-Backbone interact. energy: -0.907 local terms energy: -251.166612 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -73.556 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -699.673775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.673775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.673775 (E_RNA) where: Base-Base interactions energy: -454.584 where: short stacking energy: -214.085 Base-Backbone interact. energy: -0.600 local terms energy: -244.489942 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -60.044 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: 260 Temperature: 1.150000 Total energy: -698.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.448928 (E_RNA) where: Base-Base interactions energy: -462.963 where: short stacking energy: -216.733 Base-Backbone interact. energy: 0.014 local terms energy: -235.499684 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -604.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700397 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -167.548 Base-Backbone interact. energy: 0.323 local terms energy: -223.189380 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -475.359764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.359764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.359764 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.203 local terms energy: -178.300644 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -340.032071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.032071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.032071 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -104.063 Base-Backbone interact. energy: -2.410 local terms energy: -150.628691 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -16.540 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: 260 Temperature: 1.350000 Total energy: -238.720231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720231 (E_RNA) where: Base-Base interactions energy: -94.072 where: short stacking energy: -61.359 Base-Backbone interact. energy: -0.485 local terms energy: -144.163289 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: 0.178 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -897.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.657683 (E_RNA) where: Base-Base interactions energy: -620.239 where: short stacking energy: -266.077 Base-Backbone interact. energy: -0.114 local terms energy: -277.305235 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -44.495 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -818.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.212651 (E_RNA) where: Base-Base interactions energy: -552.893 where: short stacking energy: -238.032 Base-Backbone interact. energy: 0.744 local terms energy: -266.064316 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -836.187381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.187381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.187381 (E_RNA) where: Base-Base interactions energy: -572.840 where: short stacking energy: -250.997 Base-Backbone interact. energy: -0.756 local terms energy: -262.591212 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -76.266 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -783.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.471896 (E_RNA) where: Base-Base interactions energy: -539.164 where: short stacking energy: -239.685 Base-Backbone interact. energy: -1.801 local terms energy: -242.506739 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -691.035717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.035717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.035717 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -198.560 Base-Backbone interact. energy: -1.031 local terms energy: -239.664820 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -55.851 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -609.621711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621711 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.735 local terms energy: -216.788329 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -45.234 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -692.542139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.542139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542139 (E_RNA) where: Base-Base interactions energy: -466.944 where: short stacking energy: -197.750 Base-Backbone interact. energy: -0.752 local terms energy: -224.846447 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -366.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.946108 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.032 local terms energy: -171.132556 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -6.771 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -328.077178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077178 (E_RNA) where: Base-Base interactions energy: -183.916 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.717 local terms energy: -143.444124 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -237.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.223976 (E_RNA) where: Base-Base interactions energy: -111.440 where: short stacking energy: -66.998 Base-Backbone interact. energy: -1.229 local terms energy: -124.554970 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: 9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -900.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.877879 (E_RNA) where: Base-Base interactions energy: -617.624 where: short stacking energy: -262.410 Base-Backbone interact. energy: -0.226 local terms energy: -283.027536 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -85.990 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: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -809.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.645526 (E_RNA) where: Base-Base interactions energy: -542.294 where: short stacking energy: -238.898 Base-Backbone interact. energy: -0.789 local terms energy: -266.562758 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -841.023892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.023892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.023892 (E_RNA) where: Base-Base interactions energy: -579.438 where: short stacking energy: -251.457 Base-Backbone interact. energy: -0.278 local terms energy: -261.307602 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -76.213 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -773.589024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.589024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.589024 (E_RNA) where: Base-Base interactions energy: -528.010 where: short stacking energy: -233.004 Base-Backbone interact. energy: 0.155 local terms energy: -245.734411 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -699.088989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.088989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.088989 (E_RNA) where: Base-Base interactions energy: -458.915 where: short stacking energy: -231.818 Base-Backbone interact. energy: -0.995 local terms energy: -239.178696 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -621.081982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.081982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.081982 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -186.282 Base-Backbone interact. energy: -1.069 local terms energy: -209.001433 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.126 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -643.261519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.261519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.261519 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.591 local terms energy: -218.913654 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -405.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.952775 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.350 local terms energy: -157.915353 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -306.355326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.355326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.355326 (E_RNA) where: Base-Base interactions energy: -169.359 where: short stacking energy: -72.637 Base-Backbone interact. energy: 0.526 local terms energy: -137.523135 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 3.071 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: 262 Temperature: 1.350000 Total energy: -226.523411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.523411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.523411 (E_RNA) where: Base-Base interactions energy: -93.100 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.679 local terms energy: -132.744882 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 11.940 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -902.463162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.463162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.463162 (E_RNA) where: Base-Base interactions energy: -621.983 where: short stacking energy: -259.392 Base-Backbone interact. energy: -3.666 local terms energy: -276.813438 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -80.602 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -859.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.745576 (E_RNA) where: Base-Base interactions energy: -595.235 where: short stacking energy: -246.433 Base-Backbone interact. energy: 0.518 local terms energy: -265.028819 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -811.205402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.205402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.205402 (E_RNA) where: Base-Base interactions energy: -559.615 where: short stacking energy: -240.865 Base-Backbone interact. energy: -1.685 local terms energy: -249.905170 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -78.636 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -786.500663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500663 (E_RNA) where: Base-Base interactions energy: -526.067 where: short stacking energy: -219.285 Base-Backbone interact. energy: 0.440 local terms energy: -260.874053 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -70.214 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: 263 Temperature: 1.100000 Total energy: -693.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.604837 (E_RNA) where: Base-Base interactions energy: -475.232 where: short stacking energy: -210.962 Base-Backbone interact. energy: -1.994 local terms energy: -216.378715 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -68.142 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -662.398323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.398323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.398323 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -193.571 Base-Backbone interact. energy: -0.926 local terms energy: -206.949302 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -53.698 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -608.886797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.886797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886797 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.383 local terms energy: -205.762505 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -34.413 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -415.619268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.619268 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -114.665 Base-Backbone interact. energy: -1.401 local terms energy: -166.857109 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -278.601365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.601365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.601365 (E_RNA) where: Base-Base interactions energy: -132.453 where: short stacking energy: -61.682 Base-Backbone interact. energy: -2.016 local terms energy: -144.131986 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: 6.389 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -225.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517288 (E_RNA) where: Base-Base interactions energy: -94.440 where: short stacking energy: -64.904 Base-Backbone interact. energy: 2.592 local terms energy: -133.668580 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -6.949 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -918.605110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.605110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.605110 (E_RNA) where: Base-Base interactions energy: -630.783 where: short stacking energy: -261.182 Base-Backbone interact. energy: -0.443 local terms energy: -287.379395 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -84.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -857.522130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.522130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.522130 (E_RNA) where: Base-Base interactions energy: -590.977 where: short stacking energy: -239.837 Base-Backbone interact. energy: -0.315 local terms energy: -266.229925 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -71.430 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -800.457893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.457893 (E_RNA) where: Base-Base interactions energy: -547.426 where: short stacking energy: -242.009 Base-Backbone interact. energy: -1.059 local terms energy: -251.972827 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -71.666 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -798.958544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.958544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.958544 (E_RNA) where: Base-Base interactions energy: -536.071 where: short stacking energy: -242.707 Base-Backbone interact. energy: 0.116 local terms energy: -263.004428 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -72.026 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -702.400697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400697 (E_RNA) where: Base-Base interactions energy: -479.514 where: short stacking energy: -205.475 Base-Backbone interact. energy: -0.529 local terms energy: -222.358176 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -697.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.627465 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -207.578 Base-Backbone interact. energy: -0.042 local terms energy: -233.459560 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -62.621 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.143386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143386 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -167.916 Base-Backbone interact. energy: 1.574 local terms energy: -203.876499 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -41.363 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -444.872598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.872598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872598 (E_RNA) where: Base-Base interactions energy: -268.700 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.333 local terms energy: -175.839274 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -246.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.640658 (E_RNA) where: Base-Base interactions energy: -106.260 where: short stacking energy: -72.426 Base-Backbone interact. energy: 0.048 local terms energy: -140.428563 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: 3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -254.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.432569 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.825 local terms energy: -155.004723 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -902.896923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.896923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.896923 (E_RNA) where: Base-Base interactions energy: -626.463 where: short stacking energy: -253.573 Base-Backbone interact. energy: -1.055 local terms energy: -275.379389 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -856.419705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.419705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.419705 (E_RNA) where: Base-Base interactions energy: -577.926 where: short stacking energy: -254.260 Base-Backbone interact. energy: -0.903 local terms energy: -277.591143 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -77.622 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -823.976136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.976136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.976136 (E_RNA) where: Base-Base interactions energy: -554.040 where: short stacking energy: -236.547 Base-Backbone interact. energy: -0.275 local terms energy: -269.660744 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -81.341 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -794.026928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.026928 (E_RNA) where: Base-Base interactions energy: -540.606 where: short stacking energy: -233.846 Base-Backbone interact. energy: -0.880 local terms energy: -252.540884 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -726.085958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.085958 (E_RNA) where: Base-Base interactions energy: -496.582 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.315 local terms energy: -229.188829 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -57.138 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -680.800571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.800571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.800571 (E_RNA) where: Base-Base interactions energy: -449.683 where: short stacking energy: -181.072 Base-Backbone interact. energy: -1.385 local terms energy: -229.733504 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -566.279993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279993 (E_RNA) where: Base-Base interactions energy: -363.122 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.238 local terms energy: -202.919792 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -35.633 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -435.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947903 (E_RNA) where: Base-Base interactions energy: -260.085 where: short stacking energy: -117.318 Base-Backbone interact. energy: 0.732 local terms energy: -176.595248 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -233.682464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.682464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.682464 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -81.230 Base-Backbone interact. energy: -1.106 local terms energy: -144.886341 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -227.276355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.276355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.276355 (E_RNA) where: Base-Base interactions energy: -83.225 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.413 local terms energy: -143.638212 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -893.144934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.144934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.144934 (E_RNA) where: Base-Base interactions energy: -622.439 where: short stacking energy: -273.934 Base-Backbone interact. energy: -1.050 local terms energy: -269.655484 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -82.322 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -892.602256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.602256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.602256 (E_RNA) where: Base-Base interactions energy: -630.429 where: short stacking energy: -261.339 Base-Backbone interact. energy: -0.294 local terms energy: -261.879416 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -82.141 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -802.744225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.744225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.744225 (E_RNA) where: Base-Base interactions energy: -532.598 where: short stacking energy: -222.202 Base-Backbone interact. energy: -1.536 local terms energy: -268.610956 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -74.534 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: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -777.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.905328 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -233.662 Base-Backbone interact. energy: -0.688 local terms energy: -242.249658 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -71.556 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -698.487833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.487833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.487833 (E_RNA) where: Base-Base interactions energy: -476.254 where: short stacking energy: -206.416 Base-Backbone interact. energy: -0.871 local terms energy: -221.362724 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -55.113 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -682.882221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.882221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.882221 (E_RNA) where: Base-Base interactions energy: -474.795 where: short stacking energy: -197.813 Base-Backbone interact. energy: -0.683 local terms energy: -207.404503 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.354057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354057 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -161.179 Base-Backbone interact. energy: -1.091 local terms energy: -216.554081 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -46.359 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -423.664210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.664210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.664210 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -125.512 Base-Backbone interact. energy: 2.898 local terms energy: -177.976422 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -216.497895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.497895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.497895 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -44.810 Base-Backbone interact. energy: -2.600 local terms energy: -147.125213 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -217.783152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.783152 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -73.180 Base-Backbone interact. energy: -1.250 local terms energy: -138.030847 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: 9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -876.644721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.644721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.644721 (E_RNA) where: Base-Base interactions energy: -605.218 where: short stacking energy: -260.029 Base-Backbone interact. energy: -0.301 local terms energy: -271.126122 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -899.027880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.027880 (E_RNA) where: Base-Base interactions energy: -619.098 where: short stacking energy: -259.602 Base-Backbone interact. energy: 0.158 local terms energy: -280.087793 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -812.372870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.372870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.372870 (E_RNA) where: Base-Base interactions energy: -540.465 where: short stacking energy: -252.669 Base-Backbone interact. energy: -0.590 local terms energy: -271.318245 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -40.687 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -780.438770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.438770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.438770 (E_RNA) where: Base-Base interactions energy: -522.220 where: short stacking energy: -223.774 Base-Backbone interact. energy: 1.761 local terms energy: -259.979588 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -73.951 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -709.785870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.785870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.785870 (E_RNA) where: Base-Base interactions energy: -479.440 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.275 local terms energy: -230.071730 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -60.043 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -697.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.335899 (E_RNA) where: Base-Base interactions energy: -467.109 where: short stacking energy: -192.315 Base-Backbone interact. energy: 0.153 local terms energy: -230.379679 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -54.602 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -583.785435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785435 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.851 local terms energy: -206.220870 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -422.500184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.500184 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.961 local terms energy: -181.706782 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -238.995189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.995189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.995189 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -78.729 Base-Backbone interact. energy: 1.197 local terms energy: -147.956986 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -293.161458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161458 (E_RNA) where: Base-Base interactions energy: -130.894 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.371 local terms energy: -161.896379 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -8.232 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: 268 Temperature: 0.900000 Total energy: -916.588021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.588021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.588021 (E_RNA) where: Base-Base interactions energy: -629.161 where: short stacking energy: -258.261 Base-Backbone interact. energy: 0.391 local terms energy: -287.818596 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -83.989 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -866.014435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.014435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.014435 (E_RNA) where: Base-Base interactions energy: -603.503 where: short stacking energy: -265.024 Base-Backbone interact. energy: -0.477 local terms energy: -262.034810 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -82.487 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: 268 Temperature: 1.000000 Total energy: -788.258173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.258173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.258173 (E_RNA) where: Base-Base interactions energy: -540.712 where: short stacking energy: -231.156 Base-Backbone interact. energy: -2.088 local terms energy: -245.457462 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -65.847 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -797.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.552855 (E_RNA) where: Base-Base interactions energy: -553.916 where: short stacking energy: -231.537 Base-Backbone interact. energy: 0.431 local terms energy: -244.067737 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -681.706686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.706686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.706686 (E_RNA) where: Base-Base interactions energy: -451.146 where: short stacking energy: -208.778 Base-Backbone interact. energy: -0.717 local terms energy: -229.843122 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -684.645114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645114 (E_RNA) where: Base-Base interactions energy: -463.593 where: short stacking energy: -199.858 Base-Backbone interact. energy: -0.888 local terms energy: -220.164236 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -583.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557401 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -167.616 Base-Backbone interact. energy: 2.286 local terms energy: -203.489177 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -343.367563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.367563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.367563 (E_RNA) where: Base-Base interactions energy: -174.183 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.804 local terms energy: -168.380672 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -13.110 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -270.914921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.914921 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.638 local terms energy: -150.557459 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: 4.730 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -247.737868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.737868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.737868 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -81.740 Base-Backbone interact. energy: 2.517 local terms energy: -120.756594 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: 11.506 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -903.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.916482 (E_RNA) where: Base-Base interactions energy: -607.234 where: short stacking energy: -247.962 Base-Backbone interact. energy: -0.213 local terms energy: -296.468959 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -78.758 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -852.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.098136 (E_RNA) where: Base-Base interactions energy: -586.191 where: short stacking energy: -248.603 Base-Backbone interact. energy: -1.693 local terms energy: -264.213767 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -74.242 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -778.734312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.734312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.734312 (E_RNA) where: Base-Base interactions energy: -526.808 where: short stacking energy: -232.720 Base-Backbone interact. energy: -0.869 local terms energy: -251.057903 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -779.767862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.767862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.767862 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -202.005 Base-Backbone interact. energy: 0.491 local terms energy: -252.537271 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -65.774 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -680.103724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.103724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.103724 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -208.147 Base-Backbone interact. energy: -0.198 local terms energy: -234.498193 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -53.508 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -698.606836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.606836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.606836 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.583 local terms energy: -245.736080 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -58.056 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -589.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553708 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -154.438 Base-Backbone interact. energy: -3.113 local terms energy: -207.374642 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -339.042776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042776 (E_RNA) where: Base-Base interactions energy: -184.222 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.933 local terms energy: -153.887719 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -259.941726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.941726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.941726 (E_RNA) where: Base-Base interactions energy: -112.185 where: short stacking energy: -76.758 Base-Backbone interact. energy: 0.629 local terms energy: -148.385025 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -259.252752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.252752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252752 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -66.017 Base-Backbone interact. energy: 3.038 local terms energy: -151.452497 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -927.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.506147 (E_RNA) where: Base-Base interactions energy: -640.027 where: short stacking energy: -251.132 Base-Backbone interact. energy: -0.440 local terms energy: -287.039778 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -80.996 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -861.092870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.092870 (E_RNA) where: Base-Base interactions energy: -603.135 where: short stacking energy: -263.218 Base-Backbone interact. energy: -1.880 local terms energy: -256.077573 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -77.215 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -805.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.208622 (E_RNA) where: Base-Base interactions energy: -550.130 where: short stacking energy: -220.897 Base-Backbone interact. energy: -1.824 local terms energy: -253.254644 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -63.329 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: 270 Temperature: 1.050000 Total energy: -747.761585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.761585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.761585 (E_RNA) where: Base-Base interactions energy: -502.692 where: short stacking energy: -220.833 Base-Backbone interact. energy: -0.316 local terms energy: -244.753777 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -729.778174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.778174 (E_RNA) where: Base-Base interactions energy: -483.200 where: short stacking energy: -202.730 Base-Backbone interact. energy: -1.326 local terms energy: -245.252217 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -33.605 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -666.774342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.774342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.774342 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.075 local terms energy: -245.841875 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -62.203 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -592.170854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170854 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.314 local terms energy: -184.504096 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -366.330471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.330471 (E_RNA) where: Base-Base interactions energy: -197.828 where: short stacking energy: -97.005 Base-Backbone interact. energy: 1.050 local terms energy: -169.553086 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -15.985 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -293.577221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.577221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.577221 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -79.177 Base-Backbone interact. energy: -1.221 local terms energy: -143.363010 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -17.469 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -218.395163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.395163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.395163 (E_RNA) where: Base-Base interactions energy: -92.220 where: short stacking energy: -54.999 Base-Backbone interact. energy: -1.598 local terms energy: -124.577422 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: 18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -915.331833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.331833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.331833 (E_RNA) where: Base-Base interactions energy: -638.078 where: short stacking energy: -268.185 Base-Backbone interact. energy: -0.244 local terms energy: -277.009523 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -869.048068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.048068 (E_RNA) where: Base-Base interactions energy: -592.736 where: short stacking energy: -266.664 Base-Backbone interact. energy: -0.703 local terms energy: -275.608470 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -64.265 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -82.681 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -797.713322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.713322 (E_RNA) where: Base-Base interactions energy: -541.094 where: short stacking energy: -217.894 Base-Backbone interact. energy: -1.832 local terms energy: -254.786681 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -64.233 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -772.123198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.123198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.123198 (E_RNA) where: Base-Base interactions energy: -511.641 where: short stacking energy: -222.017 Base-Backbone interact. energy: -0.606 local terms energy: -259.875619 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -69.688 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -728.769439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.769439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.769439 (E_RNA) where: Base-Base interactions energy: -499.138 where: short stacking energy: -190.587 Base-Backbone interact. energy: -1.081 local terms energy: -228.550404 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -53.153 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -638.543115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.543115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.543115 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -178.382 Base-Backbone interact. energy: -1.059 local terms energy: -221.617183 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -50.742 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -581.708480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708480 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -173.992 Base-Backbone interact. energy: -1.371 local terms energy: -175.275496 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -41.224 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -356.156727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.156727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.156727 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.095 local terms energy: -147.363938 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -383.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.755906 (E_RNA) where: Base-Base interactions energy: -182.751 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.139 local terms energy: -200.865031 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -21.803 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: 271 Temperature: 1.350000 Total energy: -225.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.226415 (E_RNA) where: Base-Base interactions energy: -83.691 where: short stacking energy: -51.089 Base-Backbone interact. energy: -2.115 local terms energy: -139.420585 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: 12.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -909.776950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.776950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.776950 (E_RNA) where: Base-Base interactions energy: -629.643 where: short stacking energy: -262.925 Base-Backbone interact. energy: 1.758 local terms energy: -281.892357 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -79.388 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -868.773790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.773790 (E_RNA) where: Base-Base interactions energy: -599.825 where: short stacking energy: -247.874 Base-Backbone interact. energy: -0.536 local terms energy: -268.412861 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -78.783 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -812.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.628891 (E_RNA) where: Base-Base interactions energy: -554.619 where: short stacking energy: -247.046 Base-Backbone interact. energy: -0.219 local terms energy: -257.790968 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -75.913 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -774.739369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.739369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.739369 (E_RNA) where: Base-Base interactions energy: -538.321 where: short stacking energy: -238.562 Base-Backbone interact. energy: -0.715 local terms energy: -235.703103 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -720.468204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.468204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.468204 (E_RNA) where: Base-Base interactions energy: -478.487 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.701 local terms energy: -241.279866 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -643.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125081 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -170.444 Base-Backbone interact. energy: 0.487 local terms energy: -200.546184 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -42.258 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -628.545935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.545935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.545935 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -179.443 Base-Backbone interact. energy: -1.013 local terms energy: -218.348385 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -44.604 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: 272 Temperature: 1.250000 Total energy: -380.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011970 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.743 local terms energy: -167.665557 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -23.892 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -336.879731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.879731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879731 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.625 local terms energy: -147.336269 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -17.880 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -279.179082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.179082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.179082 (E_RNA) where: Base-Base interactions energy: -134.045 where: short stacking energy: -79.648 Base-Backbone interact. energy: 2.307 local terms energy: -147.441435 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -908.845562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.845562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.845562 (E_RNA) where: Base-Base interactions energy: -616.155 where: short stacking energy: -261.455 Base-Backbone interact. energy: -0.112 local terms energy: -292.578209 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -85.420 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -859.342561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.342561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.342561 (E_RNA) where: Base-Base interactions energy: -595.377 where: short stacking energy: -250.166 Base-Backbone interact. energy: -0.592 local terms energy: -263.373226 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -78.205 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -813.791142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.791142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.791142 (E_RNA) where: Base-Base interactions energy: -560.434 where: short stacking energy: -246.030 Base-Backbone interact. energy: 1.574 local terms energy: -254.930748 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -72.887 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -779.925287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.925287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.925287 (E_RNA) where: Base-Base interactions energy: -540.771 where: short stacking energy: -231.154 Base-Backbone interact. energy: -3.357 local terms energy: -235.797590 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -54.598 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: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -733.577144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.577144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.577144 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -217.753 Base-Backbone interact. energy: -1.723 local terms energy: -230.594756 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -638.931628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.931628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.931628 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -193.066 Base-Backbone interact. energy: -1.552 local terms energy: -211.862096 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -59.117 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -561.450395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450395 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -155.437 Base-Backbone interact. energy: -1.761 local terms energy: -204.254055 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -39.658 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -367.650670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.650670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650670 (E_RNA) where: Base-Base interactions energy: -214.148 where: short stacking energy: -112.865 Base-Backbone interact. energy: 9.411 local terms energy: -162.913855 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -303.358119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.358119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.358119 (E_RNA) where: Base-Base interactions energy: -149.506 where: short stacking energy: -90.303 Base-Backbone interact. energy: 0.450 local terms energy: -154.301983 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -255.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700397 (E_RNA) where: Base-Base interactions energy: -124.687 where: short stacking energy: -63.361 Base-Backbone interact. energy: 1.031 local terms energy: -132.044507 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: 9.227 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -918.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.404530 (E_RNA) where: Base-Base interactions energy: -642.831 where: short stacking energy: -267.164 Base-Backbone interact. energy: -1.110 local terms energy: -274.463733 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -35.894 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -862.978685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.978685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.978685 (E_RNA) where: Base-Base interactions energy: -582.440 where: short stacking energy: -251.281 Base-Backbone interact. energy: -0.294 local terms energy: -280.244061 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -79.487 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: 274 Temperature: 1.000000 Total energy: -781.388692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.388692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.388692 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -219.014 Base-Backbone interact. energy: -0.596 local terms energy: -252.108177 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -786.771767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.771767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.771767 (E_RNA) where: Base-Base interactions energy: -542.575 where: short stacking energy: -221.838 Base-Backbone interact. energy: -1.269 local terms energy: -242.927245 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -63.127 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -739.393434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.393434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.393434 (E_RNA) where: Base-Base interactions energy: -494.556 where: short stacking energy: -211.609 Base-Backbone interact. energy: -0.490 local terms energy: -244.347715 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -67.948 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -597.481897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481897 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -187.770 Base-Backbone interact. energy: 0.067 local terms energy: -208.559620 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -43.027 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -539.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.983584 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.633 local terms energy: -201.026331 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -39.190 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -352.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.299870 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -91.980 Base-Backbone interact. energy: -0.881 local terms energy: -153.186737 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -305.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984152 (E_RNA) where: Base-Base interactions energy: -140.039 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.814 local terms energy: -165.131017 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: 2.688 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: 274 Temperature: 1.350000 Total energy: -203.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.206420 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -40.529 Base-Backbone interact. energy: 2.975 local terms energy: -137.465093 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: 12.844 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -895.094356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.094356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.094356 (E_RNA) where: Base-Base interactions energy: -619.309 where: short stacking energy: -247.291 Base-Backbone interact. energy: -2.023 local terms energy: -273.762032 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -77.825 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: 275 Temperature: 0.950000 Total energy: -862.009384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.009384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.009384 (E_RNA) where: Base-Base interactions energy: -579.225 where: short stacking energy: -251.698 Base-Backbone interact. energy: -1.709 local terms energy: -281.074799 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -78.692 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: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -785.564878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.564878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.564878 (E_RNA) where: Base-Base interactions energy: -528.376 where: short stacking energy: -231.532 Base-Backbone interact. energy: -0.815 local terms energy: -256.374276 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -70.436 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -784.757405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.757405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.757405 (E_RNA) where: Base-Base interactions energy: -533.578 where: short stacking energy: -226.973 Base-Backbone interact. energy: -1.266 local terms energy: -249.913247 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -749.604817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.604817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.604817 (E_RNA) where: Base-Base interactions energy: -501.668 where: short stacking energy: -221.860 Base-Backbone interact. energy: 0.032 local terms energy: -247.968895 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -69.796 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -606.378359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378359 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -180.005 Base-Backbone interact. energy: -0.364 local terms energy: -202.496792 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -41.501 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -572.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996290 (E_RNA) where: Base-Base interactions energy: -380.754 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.051 local terms energy: -192.191218 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -340.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.083999 (E_RNA) where: Base-Base interactions energy: -186.775 where: short stacking energy: -86.748 Base-Backbone interact. energy: -2.387 local terms energy: -150.922160 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -304.807357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.807357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.807357 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -68.501 Base-Backbone interact. energy: -1.002 local terms energy: -141.981615 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: 1.199 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -211.579646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.579646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.579646 (E_RNA) where: Base-Base interactions energy: -87.222 where: short stacking energy: -49.074 Base-Backbone interact. energy: 4.279 local terms energy: -128.636382 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -881.100651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.100651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.100651 (E_RNA) where: Base-Base interactions energy: -601.630 where: short stacking energy: -253.514 Base-Backbone interact. energy: -1.396 local terms energy: -278.074900 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -892.742168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.742168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.742168 (E_RNA) where: Base-Base interactions energy: -619.146 where: short stacking energy: -258.173 Base-Backbone interact. energy: -0.667 local terms energy: -272.929282 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -808.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.677646 (E_RNA) where: Base-Base interactions energy: -547.474 where: short stacking energy: -234.341 Base-Backbone interact. energy: -0.220 local terms energy: -260.983146 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -70.289 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -784.572752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.572752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.572752 (E_RNA) where: Base-Base interactions energy: -527.090 where: short stacking energy: -224.944 Base-Backbone interact. energy: -0.520 local terms energy: -256.962765 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -722.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.195384 (E_RNA) where: Base-Base interactions energy: -489.065 where: short stacking energy: -203.978 Base-Backbone interact. energy: 1.603 local terms energy: -234.733268 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -60.624 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: 276 Temperature: 1.150000 Total energy: -640.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.560236 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -188.091 Base-Backbone interact. energy: -1.486 local terms energy: -219.343720 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -53.804 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -547.678165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678165 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -155.370 Base-Backbone interact. energy: 0.649 local terms energy: -205.778788 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.849 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -317.525389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.525389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.525389 (E_RNA) where: Base-Base interactions energy: -158.260 where: short stacking energy: -94.171 Base-Backbone interact. energy: 3.328 local terms energy: -162.593408 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -248.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940275 (E_RNA) where: Base-Base interactions energy: -132.216 where: short stacking energy: -73.304 Base-Backbone interact. energy: 0.055 local terms energy: -116.779638 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -8.975 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -202.859847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.859847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859847 (E_RNA) where: Base-Base interactions energy: -93.413 where: short stacking energy: -62.925 Base-Backbone interact. energy: 1.440 local terms energy: -110.887138 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -871.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.399499 (E_RNA) where: Base-Base interactions energy: -595.580 where: short stacking energy: -249.995 Base-Backbone interact. energy: -0.231 local terms energy: -275.588420 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -886.433322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.433322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.433322 (E_RNA) where: Base-Base interactions energy: -615.476 where: short stacking energy: -261.588 Base-Backbone interact. energy: -1.253 local terms energy: -269.704382 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -791.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792330 (E_RNA) where: Base-Base interactions energy: -547.461 where: short stacking energy: -250.807 Base-Backbone interact. energy: -0.185 local terms energy: -244.146876 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -68.677 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -773.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.077922 (E_RNA) where: Base-Base interactions energy: -526.735 where: short stacking energy: -231.016 Base-Backbone interact. energy: -0.542 local terms energy: -245.801137 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -62.926 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: 277 Temperature: 1.100000 Total energy: -717.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.735292 (E_RNA) where: Base-Base interactions energy: -472.041 where: short stacking energy: -227.008 Base-Backbone interact. energy: -0.637 local terms energy: -245.057950 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -621.755986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.755986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.755986 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -185.223 Base-Backbone interact. energy: 1.013 local terms energy: -221.989916 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -551.819652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819652 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.935 local terms energy: -192.713937 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -379.674809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.674809 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.642 local terms energy: -177.795309 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -14.621 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -232.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.740504 (E_RNA) where: Base-Base interactions energy: -81.187 where: short stacking energy: -59.795 Base-Backbone interact. energy: 1.351 local terms energy: -152.904310 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -6.479 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: 277 Temperature: 1.350000 Total energy: -215.388360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.388360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.388360 (E_RNA) where: Base-Base interactions energy: -68.303 where: short stacking energy: -60.735 Base-Backbone interact. energy: 1.259 local terms energy: -148.344858 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: 8.342 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -899.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.950180 (E_RNA) where: Base-Base interactions energy: -620.433 where: short stacking energy: -270.289 Base-Backbone interact. energy: -0.547 local terms energy: -278.970398 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -84.363 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -859.913904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.913904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.913904 (E_RNA) where: Base-Base interactions energy: -595.253 where: short stacking energy: -257.468 Base-Backbone interact. energy: 0.127 local terms energy: -264.788141 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -800.507082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.507082 (E_RNA) where: Base-Base interactions energy: -543.474 where: short stacking energy: -236.033 Base-Backbone interact. energy: -0.260 local terms energy: -256.773009 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -70.490 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: 278 Temperature: 1.050000 Total energy: -786.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396097 (E_RNA) where: Base-Base interactions energy: -533.768 where: short stacking energy: -220.251 Base-Backbone interact. energy: -1.008 local terms energy: -251.619636 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -62.981 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -731.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.545603 (E_RNA) where: Base-Base interactions energy: -494.431 where: short stacking energy: -213.023 Base-Backbone interact. energy: -0.055 local terms energy: -237.060376 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -66.297 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: 278 Temperature: 1.150000 Total energy: -633.263956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.263956 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.404 local terms energy: -210.398365 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -561.504927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504927 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.017 local terms energy: -198.730888 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -35.868 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -409.389105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.389105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389105 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -122.353 Base-Backbone interact. energy: -1.072 local terms energy: -163.990369 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -224.933664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.933664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.933664 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.287 local terms energy: -133.874832 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 5.178 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: 278 Temperature: 1.350000 Total energy: -236.798904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798904 (E_RNA) where: Base-Base interactions energy: -98.734 where: short stacking energy: -78.999 Base-Backbone interact. energy: 0.197 local terms energy: -138.262085 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 3.025 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -901.795963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.795963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.795963 (E_RNA) where: Base-Base interactions energy: -611.118 where: short stacking energy: -246.947 Base-Backbone interact. energy: 0.181 local terms energy: -290.859016 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -83.907 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: 279 Temperature: 0.950000 Total energy: -863.391019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.391019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.391019 (E_RNA) where: Base-Base interactions energy: -593.989 where: short stacking energy: -250.257 Base-Backbone interact. energy: -0.540 local terms energy: -268.861793 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -79.590 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: 279 Temperature: 1.000000 Total energy: -775.695830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.695830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.695830 (E_RNA) where: Base-Base interactions energy: -522.501 where: short stacking energy: -225.813 Base-Backbone interact. energy: -1.411 local terms energy: -251.784141 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -66.672 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: 279 Temperature: 1.050000 Total energy: -761.925474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.925474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.925474 (E_RNA) where: Base-Base interactions energy: -532.063 where: short stacking energy: -218.218 Base-Backbone interact. energy: -0.570 local terms energy: -229.292929 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -728.354753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.354753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.354753 (E_RNA) where: Base-Base interactions energy: -489.821 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.028 local terms energy: -238.506127 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -631.772148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.772148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.772148 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -184.031 Base-Backbone interact. energy: -0.830 local terms energy: -228.601995 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -34.448 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -587.201928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201928 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.831 local terms energy: -200.390704 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -42.471 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -413.065035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.065035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.065035 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.009 local terms energy: -181.788821 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -22.587 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -217.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671733 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -72.747 Base-Backbone interact. energy: 2.048 local terms energy: -133.989420 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -208.046961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.046961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.046961 (E_RNA) where: Base-Base interactions energy: -74.606 where: short stacking energy: -47.929 Base-Backbone interact. energy: -1.627 local terms energy: -131.814514 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: 11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -892.300181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.300181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.300181 (E_RNA) where: Base-Base interactions energy: -619.754 where: short stacking energy: -248.473 Base-Backbone interact. energy: -0.984 local terms energy: -271.562194 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -859.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.210199 (E_RNA) where: Base-Base interactions energy: -602.936 where: short stacking energy: -242.377 Base-Backbone interact. energy: -0.000 local terms energy: -256.274495 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -787.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.817290 (E_RNA) where: Base-Base interactions energy: -516.054 where: short stacking energy: -232.045 Base-Backbone interact. energy: -0.798 local terms energy: -270.965267 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -38.998 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -783.640684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.640684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.640684 (E_RNA) where: Base-Base interactions energy: -527.437 where: short stacking energy: -227.566 Base-Backbone interact. energy: -1.813 local terms energy: -254.391195 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -65.222 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -733.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.634814 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.432 local terms energy: -233.677379 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -610.695005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.695005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.695005 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.434 local terms energy: -208.504889 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -53.717 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -579.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294061 (E_RNA) where: Base-Base interactions energy: -361.554 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.161 local terms energy: -217.578868 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -54.695 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -401.079338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.079338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.079338 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -120.265 Base-Backbone interact. energy: -1.387 local terms energy: -181.729631 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -246.916357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.916357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.916357 (E_RNA) where: Base-Base interactions energy: -100.814 where: short stacking energy: -84.304 Base-Backbone interact. energy: 0.623 local terms energy: -146.725264 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -218.373322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.373322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.373322 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.291 local terms energy: -153.611309 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -893.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.373770 (E_RNA) where: Base-Base interactions energy: -626.906 where: short stacking energy: -259.633 Base-Backbone interact. energy: -1.059 local terms energy: -265.408989 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -794.781994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.781994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.781994 (E_RNA) where: Base-Base interactions energy: -545.085 where: short stacking energy: -244.973 Base-Backbone interact. energy: -0.477 local terms energy: -249.219890 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -66.532 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -843.716489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.716489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.716489 (E_RNA) where: Base-Base interactions energy: -576.007 where: short stacking energy: -251.580 Base-Backbone interact. energy: -0.716 local terms energy: -266.992607 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -69.807 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -788.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.810606 (E_RNA) where: Base-Base interactions energy: -534.380 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.850 local terms energy: -253.580560 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -64.365 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -724.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.587325 (E_RNA) where: Base-Base interactions energy: -490.987 where: short stacking energy: -214.428 Base-Backbone interact. energy: -0.092 local terms energy: -233.508237 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -638.766210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.766210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.766210 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.969 local terms energy: -221.186180 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -565.818040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.818040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818040 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.564 local terms energy: -193.301980 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -349.269336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.269336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.269336 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.545 local terms energy: -166.101408 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -12.941 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -230.897493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.897493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897493 (E_RNA) where: Base-Base interactions energy: -94.316 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.819 local terms energy: -135.762898 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -217.686097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686097 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.540 local terms energy: -146.498016 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: 0.893 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -897.887981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.887981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.887981 (E_RNA) where: Base-Base interactions energy: -615.994 where: short stacking energy: -251.594 Base-Backbone interact. energy: -0.035 local terms energy: -281.859525 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -804.143342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.143342 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -222.955 Base-Backbone interact. energy: 0.949 local terms energy: -262.136879 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -812.267533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.267533 (E_RNA) where: Base-Base interactions energy: -546.071 where: short stacking energy: -246.634 Base-Backbone interact. energy: -3.043 local terms energy: -263.153103 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -70.558 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -823.024926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.024926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.024926 (E_RNA) where: Base-Base interactions energy: -560.174 where: short stacking energy: -239.925 Base-Backbone interact. energy: -1.448 local terms energy: -261.402978 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -71.482 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -714.349553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.349553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.349553 (E_RNA) where: Base-Base interactions energy: -476.718 where: short stacking energy: -202.041 Base-Backbone interact. energy: -0.561 local terms energy: -237.071131 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -51.858 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -634.209181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.209181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.209181 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -181.242 Base-Backbone interact. energy: -1.061 local terms energy: -205.893877 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -44.720 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -586.883547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883547 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -169.235 Base-Backbone interact. energy: -1.122 local terms energy: -192.550216 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.874 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -350.535672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.535672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.535672 (E_RNA) where: Base-Base interactions energy: -193.092 where: short stacking energy: -97.354 Base-Backbone interact. energy: 0.037 local terms energy: -157.480786 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -31.066 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -270.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.116830 (E_RNA) where: Base-Base interactions energy: -136.637 where: short stacking energy: -71.425 Base-Backbone interact. energy: -2.076 local terms energy: -131.403253 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -214.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.847410 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -59.510 Base-Backbone interact. energy: 0.081 local terms energy: -149.839386 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -908.450975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.450975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.450975 (E_RNA) where: Base-Base interactions energy: -628.872 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.002 local terms energy: -278.577478 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -86.855 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -823.922402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.922402 (E_RNA) where: Base-Base interactions energy: -555.719 where: short stacking energy: -236.815 Base-Backbone interact. energy: -0.793 local terms energy: -267.410367 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -785.491507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.491507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.491507 (E_RNA) where: Base-Base interactions energy: -537.316 where: short stacking energy: -223.549 Base-Backbone interact. energy: 0.023 local terms energy: -248.198997 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -806.085424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.085424 (E_RNA) where: Base-Base interactions energy: -540.542 where: short stacking energy: -230.365 Base-Backbone interact. energy: 1.338 local terms energy: -266.881356 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -711.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.807929 (E_RNA) where: Base-Base interactions energy: -482.360 where: short stacking energy: -187.271 Base-Backbone interact. energy: -0.167 local terms energy: -229.280581 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -56.763 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -595.239423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239423 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -184.953 Base-Backbone interact. energy: 0.862 local terms energy: -222.580094 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -610.963974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963974 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -184.646 Base-Backbone interact. energy: -0.489 local terms energy: -219.269565 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -314.545646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.545646 (E_RNA) where: Base-Base interactions energy: -135.446 where: short stacking energy: -58.741 Base-Backbone interact. energy: -1.025 local terms energy: -178.074237 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -232.635880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.635880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.635880 (E_RNA) where: Base-Base interactions energy: -85.396 where: short stacking energy: -66.842 Base-Backbone interact. energy: 0.909 local terms energy: -148.149112 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: 0.071 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: 283 Temperature: 1.350000 Total energy: -224.429153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.429153 (E_RNA) where: Base-Base interactions energy: -76.767 where: short stacking energy: -44.275 Base-Backbone interact. energy: 7.682 local terms energy: -155.343861 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -4.502 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -903.635236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.635236 (E_RNA) where: Base-Base interactions energy: -613.211 where: short stacking energy: -255.631 Base-Backbone interact. energy: 0.333 local terms energy: -290.757599 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -84.635 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -828.828387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.828387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.828387 (E_RNA) where: Base-Base interactions energy: -558.970 where: short stacking energy: -229.053 Base-Backbone interact. energy: 0.803 local terms energy: -270.661075 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -842.068666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.068666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.068666 (E_RNA) where: Base-Base interactions energy: -584.861 where: short stacking energy: -252.086 Base-Backbone interact. energy: -0.028 local terms energy: -257.179363 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -770.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.744984 (E_RNA) where: Base-Base interactions energy: -509.783 where: short stacking energy: -210.865 Base-Backbone interact. energy: -0.572 local terms energy: -260.390692 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -728.032292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.032292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.032292 (E_RNA) where: Base-Base interactions energy: -481.615 where: short stacking energy: -214.187 Base-Backbone interact. energy: -1.552 local terms energy: -244.865526 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -67.048 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -605.160672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160672 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.464 local terms energy: -220.949276 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -43.313 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -617.763287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.763287 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -162.512 Base-Backbone interact. energy: -1.934 local terms energy: -203.369271 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -342.050732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050732 (E_RNA) where: Base-Base interactions energy: -174.310 where: short stacking energy: -111.513 Base-Backbone interact. energy: 0.174 local terms energy: -167.914945 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -18.906 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -237.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.415849 (E_RNA) where: Base-Base interactions energy: -85.273 where: short stacking energy: -63.928 Base-Backbone interact. energy: -0.601 local terms energy: -151.541630 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -198.859587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.859587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.859587 (E_RNA) where: Base-Base interactions energy: -82.045 where: short stacking energy: -58.031 Base-Backbone interact. energy: -1.646 local terms energy: -115.169198 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: 9.658 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: 285 Temperature: 0.900000 Total energy: -910.600160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.600160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.600160 (E_RNA) where: Base-Base interactions energy: -624.973 where: short stacking energy: -262.220 Base-Backbone interact. energy: -0.056 local terms energy: -285.571035 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -88.338 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -857.170472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.170472 (E_RNA) where: Base-Base interactions energy: -591.363 where: short stacking energy: -248.428 Base-Backbone interact. energy: 1.310 local terms energy: -267.117258 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -820.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.196668 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -250.359 Base-Backbone interact. energy: 1.095 local terms energy: -267.909402 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -73.229 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: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -768.916558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.916558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.916558 (E_RNA) where: Base-Base interactions energy: -502.365 where: short stacking energy: -234.640 Base-Backbone interact. energy: -0.053 local terms energy: -266.498584 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -759.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.143458 (E_RNA) where: Base-Base interactions energy: -522.262 where: short stacking energy: -225.816 Base-Backbone interact. energy: -0.669 local terms energy: -236.213075 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -71.101 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -583.716655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716655 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -154.175 Base-Backbone interact. energy: 0.637 local terms energy: -215.265076 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -37.370 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -619.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.535968 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -169.145 Base-Backbone interact. energy: -2.744 local terms energy: -194.759983 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -43.502 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -326.424001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.424001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424001 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.738 local terms energy: -161.426052 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -236.850747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.850747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.850747 (E_RNA) where: Base-Base interactions energy: -112.728 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.109 local terms energy: -124.013487 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -199.232199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232199 (E_RNA) where: Base-Base interactions energy: -87.016 where: short stacking energy: -47.392 Base-Backbone interact. energy: -1.861 local terms energy: -110.355044 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: 16.815 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: 286 Temperature: 0.900000 Total energy: -905.810003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.810003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.810003 (E_RNA) where: Base-Base interactions energy: -627.336 where: short stacking energy: -265.496 Base-Backbone interact. energy: -0.835 local terms energy: -277.638385 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -888.678204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.678204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.678204 (E_RNA) where: Base-Base interactions energy: -600.837 where: short stacking energy: -249.739 Base-Backbone interact. energy: -0.330 local terms energy: -287.510947 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -775.251510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.251510 (E_RNA) where: Base-Base interactions energy: -508.696 where: short stacking energy: -221.917 Base-Backbone interact. energy: -0.788 local terms energy: -265.767902 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -744.882692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.882692 (E_RNA) where: Base-Base interactions energy: -510.411 where: short stacking energy: -212.766 Base-Backbone interact. energy: 0.335 local terms energy: -234.806948 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -763.283568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.283568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.283568 (E_RNA) where: Base-Base interactions energy: -518.944 where: short stacking energy: -215.014 Base-Backbone interact. energy: -3.380 local terms energy: -240.959746 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -640.050644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.050644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.050644 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -184.446 Base-Backbone interact. energy: -1.033 local terms energy: -224.413721 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -624.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.901616 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.905 local terms energy: -202.115305 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -48.049 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -308.295995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.295995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.295995 (E_RNA) where: Base-Base interactions energy: -158.562 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.197 local terms energy: -149.537320 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -235.661191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.661191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.661191 (E_RNA) where: Base-Base interactions energy: -84.207 where: short stacking energy: -68.145 Base-Backbone interact. energy: -1.188 local terms energy: -150.266602 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -1.488 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -221.496583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496583 (E_RNA) where: Base-Base interactions energy: -82.410 where: short stacking energy: -52.493 Base-Backbone interact. energy: -1.222 local terms energy: -137.864430 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -0.619 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -899.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.130045 (E_RNA) where: Base-Base interactions energy: -610.400 where: short stacking energy: -247.871 Base-Backbone interact. energy: -1.999 local terms energy: -286.730654 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -82.621 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: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -874.466746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.466746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.466746 (E_RNA) where: Base-Base interactions energy: -597.515 where: short stacking energy: -259.469 Base-Backbone interact. energy: -0.079 local terms energy: -276.872314 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -78.577 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -811.006464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.006464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.006464 (E_RNA) where: Base-Base interactions energy: -552.688 where: short stacking energy: -229.977 Base-Backbone interact. energy: -0.336 local terms energy: -257.982472 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -67.697 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -771.338657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.338657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.338657 (E_RNA) where: Base-Base interactions energy: -523.826 where: short stacking energy: -217.698 Base-Backbone interact. energy: -1.557 local terms energy: -245.955716 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -707.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.437931 (E_RNA) where: Base-Base interactions energy: -470.221 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.361 local terms energy: -236.856026 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -58.442 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -619.050263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.050263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.050263 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -171.378 Base-Backbone interact. energy: -2.961 local terms energy: -197.759464 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -56.197 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -578.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200964 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.768 local terms energy: -198.786205 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -368.199638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199638 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -98.897 Base-Backbone interact. energy: 1.986 local terms energy: -169.637953 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -227.895047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.895047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.895047 (E_RNA) where: Base-Base interactions energy: -80.218 where: short stacking energy: -63.937 Base-Backbone interact. energy: 0.060 local terms energy: -147.737622 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: 3.921 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -231.458147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.458147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.458147 (E_RNA) where: Base-Base interactions energy: -95.861 where: short stacking energy: -68.802 Base-Backbone interact. energy: -1.140 local terms energy: -134.457212 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -895.576301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.576301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.576301 (E_RNA) where: Base-Base interactions energy: -621.504 where: short stacking energy: -255.835 Base-Backbone interact. energy: -0.550 local terms energy: -273.522323 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -85.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -872.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.074445 (E_RNA) where: Base-Base interactions energy: -604.518 where: short stacking energy: -254.895 Base-Backbone interact. energy: -0.884 local terms energy: -266.672558 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -85.795 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -806.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.418419 (E_RNA) where: Base-Base interactions energy: -544.983 where: short stacking energy: -244.650 Base-Backbone interact. energy: -2.689 local terms energy: -258.746337 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -68.981 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -778.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.941790 (E_RNA) where: Base-Base interactions energy: -505.886 where: short stacking energy: -224.243 Base-Backbone interact. energy: -0.471 local terms energy: -272.584654 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -68.446 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: 288 Temperature: 1.100000 Total energy: -722.967727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.967727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.967727 (E_RNA) where: Base-Base interactions energy: -481.747 where: short stacking energy: -206.158 Base-Backbone interact. energy: -0.032 local terms energy: -241.189133 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -65.971 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: 288 Temperature: 1.150000 Total energy: -635.903097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.903097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.903097 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -187.326 Base-Backbone interact. energy: 0.624 local terms energy: -207.657942 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -583.076656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076656 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -171.677 Base-Backbone interact. energy: 2.758 local terms energy: -210.688423 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -45.772 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -406.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.968901 (E_RNA) where: Base-Base interactions energy: -245.581 where: short stacking energy: -126.106 Base-Backbone interact. energy: 1.325 local terms energy: -162.712604 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -9.859 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: 288 Temperature: 1.300000 Total energy: -231.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328143 (E_RNA) where: Base-Base interactions energy: -80.573 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.112 local terms energy: -150.642817 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: 0.861 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -211.077515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.077515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.077515 (E_RNA) where: Base-Base interactions energy: -60.822 where: short stacking energy: -52.680 Base-Backbone interact. energy: -2.267 local terms energy: -147.989260 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: 8.896 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: 289 Temperature: 0.900000 Total energy: -907.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.613544 (E_RNA) where: Base-Base interactions energy: -633.955 where: short stacking energy: -261.489 Base-Backbone interact. energy: -1.203 local terms energy: -272.456481 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -83.362 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -863.237281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.237281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.237281 (E_RNA) where: Base-Base interactions energy: -593.931 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.434 local terms energy: -268.872981 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -82.447 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -785.487356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.487356 (E_RNA) where: Base-Base interactions energy: -537.429 where: short stacking energy: -229.614 Base-Backbone interact. energy: 2.032 local terms energy: -250.090342 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -787.207822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.207822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.207822 (E_RNA) where: Base-Base interactions energy: -548.207 where: short stacking energy: -235.904 Base-Backbone interact. energy: -0.531 local terms energy: -238.469939 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -712.246665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.246665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.246665 (E_RNA) where: Base-Base interactions energy: -481.432 where: short stacking energy: -203.339 Base-Backbone interact. energy: -1.305 local terms energy: -229.509317 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -61.972 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -614.923227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.923227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923227 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.303 local terms energy: -215.075715 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -45.735 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -592.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381530 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.453 local terms energy: -200.329603 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.644 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -346.319889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.319889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.319889 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -87.690 Base-Backbone interact. energy: 4.150 local terms energy: -139.678087 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -276.617687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.617687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.617687 (E_RNA) where: Base-Base interactions energy: -135.886 where: short stacking energy: -80.330 Base-Backbone interact. energy: 1.430 local terms energy: -142.161623 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -246.838927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.838927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838927 (E_RNA) where: Base-Base interactions energy: -113.021 where: short stacking energy: -73.324 Base-Backbone interact. energy: 0.503 local terms energy: -134.321821 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: 3.359 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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -918.859061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.859061 (E_RNA) where: Base-Base interactions energy: -633.311 where: short stacking energy: -268.433 Base-Backbone interact. energy: -0.045 local terms energy: -285.502982 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -81.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -853.037966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.037966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.037966 (E_RNA) where: Base-Base interactions energy: -581.586 where: short stacking energy: -258.317 Base-Backbone interact. energy: -0.139 local terms energy: -271.312670 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -83.353 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -771.579472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.579472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.579472 (E_RNA) where: Base-Base interactions energy: -513.402 where: short stacking energy: -218.158 Base-Backbone interact. energy: -0.153 local terms energy: -258.023886 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -63.567 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -748.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.966922 (E_RNA) where: Base-Base interactions energy: -509.648 where: short stacking energy: -227.962 Base-Backbone interact. energy: -1.406 local terms energy: -237.912919 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -65.729 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -723.171991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.171991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.171991 (E_RNA) where: Base-Base interactions energy: -490.175 where: short stacking energy: -210.006 Base-Backbone interact. energy: -0.212 local terms energy: -232.785609 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -617.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.029076 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -185.513 Base-Backbone interact. energy: 0.905 local terms energy: -206.781029 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.003 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -581.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268840 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -160.548 Base-Backbone interact. energy: 0.233 local terms energy: -203.956319 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -349.811373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.811373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.811373 (E_RNA) where: Base-Base interactions energy: -186.075 where: short stacking energy: -90.798 Base-Backbone interact. energy: 2.554 local terms energy: -166.290819 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -235.622419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.622419 (E_RNA) where: Base-Base interactions energy: -85.383 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.045 local terms energy: -150.194813 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -248.640411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.640411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.640411 (E_RNA) where: Base-Base interactions energy: -107.240 where: short stacking energy: -61.375 Base-Backbone interact. energy: -1.275 local terms energy: -140.125159 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -15.796 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -912.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.735249 (E_RNA) where: Base-Base interactions energy: -627.953 where: short stacking energy: -252.009 Base-Backbone interact. energy: -1.754 local terms energy: -283.028758 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -864.145581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.145581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145581 (E_RNA) where: Base-Base interactions energy: -602.823 where: short stacking energy: -247.118 Base-Backbone interact. energy: -1.288 local terms energy: -260.034405 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -792.409843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.409843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.409843 (E_RNA) where: Base-Base interactions energy: -545.146 where: short stacking energy: -237.967 Base-Backbone interact. energy: -0.649 local terms energy: -246.615322 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -40.066 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -759.296893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.296893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.296893 (E_RNA) where: Base-Base interactions energy: -518.240 where: short stacking energy: -217.791 Base-Backbone interact. energy: -1.957 local terms energy: -239.099845 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -737.573599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.573599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.573599 (E_RNA) where: Base-Base interactions energy: -502.540 where: short stacking energy: -201.887 Base-Backbone interact. energy: -1.241 local terms energy: -233.792629 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -59.398 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -611.387373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387373 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -185.762 Base-Backbone interact. energy: -0.132 local terms energy: -216.283499 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -30.564 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: 291 Temperature: 1.200000 Total energy: -553.700717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700717 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.852 local terms energy: -197.261668 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -373.572613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.572613 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -102.942 Base-Backbone interact. energy: -1.656 local terms energy: -178.657708 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -15.276 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -220.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.048767 (E_RNA) where: Base-Base interactions energy: -76.703 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.851 local terms energy: -142.494996 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.821 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -206.256772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.256772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.256772 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.733 local terms energy: -129.879960 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: 11.327 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -894.937349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.937349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.937349 (E_RNA) where: Base-Base interactions energy: -621.760 where: short stacking energy: -252.586 Base-Backbone interact. energy: -0.160 local terms energy: -273.017966 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -863.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.829340 (E_RNA) where: Base-Base interactions energy: -602.453 where: short stacking energy: -248.261 Base-Backbone interact. energy: -0.158 local terms energy: -261.218857 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -71.321 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: 292 Temperature: 1.000000 Total energy: -798.059027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.059027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.059027 (E_RNA) where: Base-Base interactions energy: -553.921 where: short stacking energy: -238.148 Base-Backbone interact. energy: 0.883 local terms energy: -245.020918 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -69.521 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -765.407066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.407066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.407066 (E_RNA) where: Base-Base interactions energy: -515.225 where: short stacking energy: -211.792 Base-Backbone interact. energy: 0.534 local terms energy: -250.715487 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -58.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -736.699114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.699114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.699114 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -203.305 Base-Backbone interact. energy: -1.900 local terms energy: -237.201367 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -57.803 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -631.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340472 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -192.691 Base-Backbone interact. energy: -2.422 local terms energy: -223.794113 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -563.399313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.399313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.399313 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -154.086 Base-Backbone interact. energy: -1.206 local terms energy: -215.457277 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -41.311 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -340.299297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299297 (E_RNA) where: Base-Base interactions energy: -179.550 where: short stacking energy: -105.733 Base-Backbone interact. energy: -1.238 local terms energy: -159.511994 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -11.858 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -232.220806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.220806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.220806 (E_RNA) where: Base-Base interactions energy: -84.238 where: short stacking energy: -69.402 Base-Backbone interact. energy: -1.435 local terms energy: -146.547502 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: 3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -221.763023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.763023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.763023 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -66.210 Base-Backbone interact. energy: 1.786 local terms energy: -133.488843 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 13.120 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: 293 Temperature: 0.900000 Total energy: -889.172727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.172727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.172727 (E_RNA) where: Base-Base interactions energy: -610.005 where: short stacking energy: -252.562 Base-Backbone interact. energy: -0.581 local terms energy: -278.586677 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -80.833 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: 293 Temperature: 0.950000 Total energy: -877.424270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.424270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.424270 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -261.340 Base-Backbone interact. energy: -0.144 local terms energy: -270.109332 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -84.305 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -809.680704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.680704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.680704 (E_RNA) where: Base-Base interactions energy: -567.170 where: short stacking energy: -232.313 Base-Backbone interact. energy: -2.028 local terms energy: -240.482730 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -32.740 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -781.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.805314 (E_RNA) where: Base-Base interactions energy: -537.668 where: short stacking energy: -226.677 Base-Backbone interact. energy: -0.656 local terms energy: -243.481065 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -68.320 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -757.922422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.922422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.922422 (E_RNA) where: Base-Base interactions energy: -502.124 where: short stacking energy: -230.941 Base-Backbone interact. energy: 0.647 local terms energy: -256.445527 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -65.083 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -618.399890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.399890 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -196.544 Base-Backbone interact. energy: -1.602 local terms energy: -196.454525 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -30.461 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -568.791949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791949 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -160.595 Base-Backbone interact. energy: 0.481 local terms energy: -200.727939 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -35.023 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -356.293602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293602 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -123.886 Base-Backbone interact. energy: 0.030 local terms energy: -176.297539 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -18.721 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -218.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.249742 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.282 local terms energy: -147.344204 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: 8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -203.911805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.911805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.911805 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -49.620 Base-Backbone interact. energy: -1.708 local terms energy: -127.929587 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: 5.760 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: 294 Temperature: 0.900000 Total energy: -909.462337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.462337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.462337 (E_RNA) where: Base-Base interactions energy: -624.736 where: short stacking energy: -250.713 Base-Backbone interact. energy: -0.209 local terms energy: -284.517574 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -81.849 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -864.647783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.647783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.647783 (E_RNA) where: Base-Base interactions energy: -594.646 where: short stacking energy: -263.462 Base-Backbone interact. energy: 0.475 local terms energy: -270.476789 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -82.540 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: 294 Temperature: 1.000000 Total energy: -800.937649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.937649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.937649 (E_RNA) where: Base-Base interactions energy: -560.256 where: short stacking energy: -237.561 Base-Backbone interact. energy: -0.498 local terms energy: -240.183576 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -787.043494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.043494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.043494 (E_RNA) where: Base-Base interactions energy: -546.811 where: short stacking energy: -212.805 Base-Backbone interact. energy: 0.995 local terms energy: -241.227749 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -737.917853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.917853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.917853 (E_RNA) where: Base-Base interactions energy: -513.914 where: short stacking energy: -206.970 Base-Backbone interact. energy: -0.414 local terms energy: -223.589166 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -610.641709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641709 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.728 local terms energy: -215.105066 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -48.171 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -615.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807129 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -174.381 Base-Backbone interact. energy: -2.060 local terms energy: -233.339745 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -330.487985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.487985 (E_RNA) where: Base-Base interactions energy: -175.695 where: short stacking energy: -101.193 Base-Backbone interact. energy: 3.727 local terms energy: -158.520055 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -40.323 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -286.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.922126 (E_RNA) where: Base-Base interactions energy: -138.526 where: short stacking energy: -88.515 Base-Backbone interact. energy: 0.312 local terms energy: -148.707506 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -217.256894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.256894 (E_RNA) where: Base-Base interactions energy: -94.319 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.716 local terms energy: -122.221826 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: 4.301 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -894.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.505633 (E_RNA) where: Base-Base interactions energy: -617.608 where: short stacking energy: -252.993 Base-Backbone interact. energy: -0.154 local terms energy: -276.743473 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -866.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.284657 (E_RNA) where: Base-Base interactions energy: -590.867 where: short stacking energy: -247.142 Base-Backbone interact. energy: -0.742 local terms energy: -274.675660 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -80.040 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -795.377673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.377673 (E_RNA) where: Base-Base interactions energy: -548.928 where: short stacking energy: -225.096 Base-Backbone interact. energy: -1.321 local terms energy: -245.128326 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -63.619 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: 295 Temperature: 1.050000 Total energy: -780.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.657290 (E_RNA) where: Base-Base interactions energy: -538.929 where: short stacking energy: -221.054 Base-Backbone interact. energy: 1.060 local terms energy: -242.788712 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -752.011353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.011353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.011353 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -216.116 Base-Backbone interact. energy: -0.657 local terms energy: -243.780044 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -58.434 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -642.968225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.968225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.968225 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.973 local terms energy: -225.086432 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -39.062 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -552.790191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790191 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.319 local terms energy: -190.554746 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.993 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -319.820696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.820696 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.842 local terms energy: -148.310167 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -12.445 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -250.062668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.062668 (E_RNA) where: Base-Base interactions energy: -114.161 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.685 local terms energy: -135.216662 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: 6.696 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: 295 Temperature: 1.350000 Total energy: -239.705992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705992 (E_RNA) where: Base-Base interactions energy: -88.682 where: short stacking energy: -69.429 Base-Backbone interact. energy: 0.234 local terms energy: -151.257837 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -4.323 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -900.636045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.636045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.636045 (E_RNA) where: Base-Base interactions energy: -624.494 where: short stacking energy: -258.954 Base-Backbone interact. energy: -0.299 local terms energy: -275.842442 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -81.259 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -862.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.966812 (E_RNA) where: Base-Base interactions energy: -587.576 where: short stacking energy: -260.511 Base-Backbone interact. energy: -0.213 local terms energy: -275.177583 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -806.215582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.215582 (E_RNA) where: Base-Base interactions energy: -555.795 where: short stacking energy: -232.085 Base-Backbone interact. energy: -0.336 local terms energy: -250.084045 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -67.179 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -800.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.062559 (E_RNA) where: Base-Base interactions energy: -532.864 where: short stacking energy: -238.288 Base-Backbone interact. energy: -0.519 local terms energy: -266.679632 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -747.807687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.807687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.807687 (E_RNA) where: Base-Base interactions energy: -505.873 where: short stacking energy: -230.757 Base-Backbone interact. energy: -0.991 local terms energy: -240.943642 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -67.021 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -631.414986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.414986 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -187.326 Base-Backbone interact. energy: -1.597 local terms energy: -221.273388 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -584.825767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825767 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.697 local terms energy: -201.248719 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.142 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -320.408790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.408790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408790 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -96.475 Base-Backbone interact. energy: -0.588 local terms energy: -162.549632 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -14.290 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -290.639584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639584 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -88.863 Base-Backbone interact. energy: 0.373 local terms energy: -158.219300 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -10.444 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -214.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017353 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -52.471 Base-Backbone interact. energy: 3.200 local terms energy: -140.195372 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 7.108 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: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -903.985023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.985023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.985023 (E_RNA) where: Base-Base interactions energy: -621.574 where: short stacking energy: -274.440 Base-Backbone interact. energy: -0.773 local terms energy: -281.638150 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -83.669 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -815.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.683031 (E_RNA) where: Base-Base interactions energy: -559.417 where: short stacking energy: -226.728 Base-Backbone interact. energy: -1.132 local terms energy: -255.134401 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -855.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.144910 (E_RNA) where: Base-Base interactions energy: -579.136 where: short stacking energy: -262.302 Base-Backbone interact. energy: -0.256 local terms energy: -275.752312 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -83.341 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -784.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.518537 (E_RNA) where: Base-Base interactions energy: -540.888 where: short stacking energy: -234.843 Base-Backbone interact. energy: 1.220 local terms energy: -244.849843 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -68.002 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -757.573341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.573341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.573341 (E_RNA) where: Base-Base interactions energy: -505.353 where: short stacking energy: -200.084 Base-Backbone interact. energy: -0.631 local terms energy: -251.588884 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -63.508 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -628.851121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.851121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.851121 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -193.202 Base-Backbone interact. energy: 0.436 local terms energy: -211.302997 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.373 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -583.321602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321602 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.925 local terms energy: -188.812323 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -40.668 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -285.021295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.021295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.021295 (E_RNA) where: Base-Base interactions energy: -135.786 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.350 local terms energy: -148.885794 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: 1.059 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -309.178800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.178800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178800 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.427 local terms energy: -154.600815 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -207.592871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592871 (E_RNA) where: Base-Base interactions energy: -61.501 where: short stacking energy: -49.989 Base-Backbone interact. energy: -3.767 local terms energy: -142.324126 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 1.160 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -893.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.444674 (E_RNA) where: Base-Base interactions energy: -624.616 where: short stacking energy: -259.880 Base-Backbone interact. energy: -0.402 local terms energy: -268.426730 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -81.666 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -816.204466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.204466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.204466 (E_RNA) where: Base-Base interactions energy: -558.309 where: short stacking energy: -235.891 Base-Backbone interact. energy: -1.026 local terms energy: -256.869281 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -67.999 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -828.235327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.235327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.235327 (E_RNA) where: Base-Base interactions energy: -549.956 where: short stacking energy: -237.278 Base-Backbone interact. energy: -1.143 local terms energy: -277.136268 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -83.203 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -790.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.068079 (E_RNA) where: Base-Base interactions energy: -539.607 where: short stacking energy: -238.337 Base-Backbone interact. energy: -2.051 local terms energy: -248.410182 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -75.566 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -774.519006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.519006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.519006 (E_RNA) where: Base-Base interactions energy: -532.442 where: short stacking energy: -222.094 Base-Backbone interact. energy: -0.196 local terms energy: -241.881179 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -72.293 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -615.697413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.697413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697413 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -171.359 Base-Backbone interact. energy: -1.280 local terms energy: -221.303861 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -48.248 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -590.232928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232928 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.919 local terms energy: -211.784141 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -47.604 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -274.918043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.918043 (E_RNA) where: Base-Base interactions energy: -124.777 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.612 local terms energy: -149.529040 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -324.770082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.770082 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.656 local terms energy: -142.556251 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -218.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.399085 (E_RNA) where: Base-Base interactions energy: -75.271 where: short stacking energy: -52.329 Base-Backbone interact. energy: 1.814 local terms energy: -144.942646 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: 2.893 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -892.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.854069 (E_RNA) where: Base-Base interactions energy: -611.272 where: short stacking energy: -266.322 Base-Backbone interact. energy: 1.065 local terms energy: -282.646364 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -82.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -847.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.572703 (E_RNA) where: Base-Base interactions energy: -587.931 where: short stacking energy: -238.271 Base-Backbone interact. energy: -1.174 local terms energy: -258.467902 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -789.212538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.212538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.212538 (E_RNA) where: Base-Base interactions energy: -531.593 where: short stacking energy: -222.496 Base-Backbone interact. energy: -0.758 local terms energy: -256.861221 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -69.136 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -798.483287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.483287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.483287 (E_RNA) where: Base-Base interactions energy: -551.324 where: short stacking energy: -237.246 Base-Backbone interact. energy: -1.445 local terms energy: -245.714492 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -68.883 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -774.526580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.526580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.526580 (E_RNA) where: Base-Base interactions energy: -519.426 where: short stacking energy: -230.462 Base-Backbone interact. energy: -0.217 local terms energy: -254.883993 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -659.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.925358 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -195.989 Base-Backbone interact. energy: -2.167 local terms energy: -237.566588 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -60.448 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.293470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293470 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -177.626 Base-Backbone interact. energy: -1.196 local terms energy: -192.991745 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -279.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961596 (E_RNA) where: Base-Base interactions energy: -119.258 where: short stacking energy: -88.567 Base-Backbone interact. energy: -0.316 local terms energy: -160.388053 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -333.598948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.598948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598948 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -95.299 Base-Backbone interact. energy: 0.129 local terms energy: -149.712730 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -197.035342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.035342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.035342 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -50.675 Base-Backbone interact. energy: 2.155 local terms energy: -139.995952 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: 10.651 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: 300 Temperature: 0.900000 Total energy: -895.993759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.993759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.993759 (E_RNA) where: Base-Base interactions energy: -607.745 where: short stacking energy: -259.597 Base-Backbone interact. energy: -1.891 local terms energy: -286.357649 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -38.580 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -862.660859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.660859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.660859 (E_RNA) where: Base-Base interactions energy: -597.471 where: short stacking energy: -266.534 Base-Backbone interact. energy: 0.357 local terms energy: -265.547181 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -83.779 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: 300 Temperature: 1.000000 Total energy: -816.683131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.683131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.683131 (E_RNA) where: Base-Base interactions energy: -558.115 where: short stacking energy: -230.117 Base-Backbone interact. energy: -1.673 local terms energy: -256.894948 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -70.774 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -781.521818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.521818 (E_RNA) where: Base-Base interactions energy: -528.931 where: short stacking energy: -229.865 Base-Backbone interact. energy: -1.079 local terms energy: -251.511538 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -758.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.265287 (E_RNA) where: Base-Base interactions energy: -517.760 where: short stacking energy: -201.494 Base-Backbone interact. energy: -0.344 local terms energy: -240.161214 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -59.136 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -637.610011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.610011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.610011 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -188.051 Base-Backbone interact. energy: -0.905 local terms energy: -224.501067 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -54.104 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -579.140589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140589 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.500 local terms energy: -202.587925 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -346.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990314 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -100.233 Base-Backbone interact. energy: 0.804 local terms energy: -171.494725 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -388.423277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.423277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423277 (E_RNA) where: Base-Base interactions energy: -213.131 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.939 local terms energy: -174.353308 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -210.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.851576 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -69.541 Base-Backbone interact. energy: 2.386 local terms energy: -126.235284 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: 6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -911.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.091696 (E_RNA) where: Base-Base interactions energy: -624.916 where: short stacking energy: -255.838 Base-Backbone interact. energy: -1.480 local terms energy: -284.695068 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -41.960 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -854.548710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.548710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.548710 (E_RNA) where: Base-Base interactions energy: -587.184 where: short stacking energy: -249.174 Base-Backbone interact. energy: -0.464 local terms energy: -266.900864 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -800.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.144077 (E_RNA) where: Base-Base interactions energy: -544.326 where: short stacking energy: -228.550 Base-Backbone interact. energy: -0.607 local terms energy: -255.211172 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -798.300449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.300449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.300449 (E_RNA) where: Base-Base interactions energy: -534.984 where: short stacking energy: -222.839 Base-Backbone interact. energy: -1.821 local terms energy: -261.496351 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -765.598163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.598163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.598163 (E_RNA) where: Base-Base interactions energy: -522.103 where: short stacking energy: -220.568 Base-Backbone interact. energy: -0.174 local terms energy: -243.321258 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -585.178209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178209 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.170 local terms energy: -227.696557 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -45.993 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -601.536708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536708 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -186.196 Base-Backbone interact. energy: 0.454 local terms energy: -212.989966 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -411.249806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.249806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.249806 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.567 local terms energy: -160.596234 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -274.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.856994 (E_RNA) where: Base-Base interactions energy: -115.542 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.792 local terms energy: -158.522230 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -235.037289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037289 (E_RNA) where: Base-Base interactions energy: -100.804 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.981 local terms energy: -133.251986 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: 12.100 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: 302 Temperature: 0.900000 Total energy: -875.629025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.629025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.629025 (E_RNA) where: Base-Base interactions energy: -596.593 where: short stacking energy: -263.445 Base-Backbone interact. energy: -0.013 local terms energy: -279.023078 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -38.800 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -867.815710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.815710 (E_RNA) where: Base-Base interactions energy: -597.980 where: short stacking energy: -257.347 Base-Backbone interact. energy: -1.960 local terms energy: -267.875424 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -82.889 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -783.885503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.885503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885503 (E_RNA) where: Base-Base interactions energy: -531.708 where: short stacking energy: -204.064 Base-Backbone interact. energy: -0.285 local terms energy: -251.892086 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -41.807 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -776.453751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.453751 (E_RNA) where: Base-Base interactions energy: -531.261 where: short stacking energy: -231.155 Base-Backbone interact. energy: -1.131 local terms energy: -244.062366 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -768.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.002644 (E_RNA) where: Base-Base interactions energy: -537.900 where: short stacking energy: -214.484 Base-Backbone interact. energy: 0.162 local terms energy: -230.264061 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -591.596039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596039 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.382 local terms energy: -214.376104 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -557.711797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711797 (E_RNA) where: Base-Base interactions energy: -344.653 where: short stacking energy: -154.756 Base-Backbone interact. energy: 1.424 local terms energy: -214.482527 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -42.028 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: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -439.497886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.497886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.497886 (E_RNA) where: Base-Base interactions energy: -261.432 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.350 local terms energy: -177.715537 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -22.664 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -313.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.204959 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.499 local terms energy: -160.154899 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -230.599629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.599629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.599629 (E_RNA) where: Base-Base interactions energy: -93.002 where: short stacking energy: -76.223 Base-Backbone interact. energy: -1.183 local terms energy: -136.413845 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: 1.582 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: 303 Temperature: 0.900000 Total energy: -877.290162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.290162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.290162 (E_RNA) where: Base-Base interactions energy: -584.969 where: short stacking energy: -253.980 Base-Backbone interact. energy: -1.019 local terms energy: -291.301940 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -34.704 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -869.440119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.440119 (E_RNA) where: Base-Base interactions energy: -594.440 where: short stacking energy: -254.929 Base-Backbone interact. energy: -3.119 local terms energy: -271.881394 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -808.727157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.727157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.727157 (E_RNA) where: Base-Base interactions energy: -545.516 where: short stacking energy: -240.392 Base-Backbone interact. energy: 0.202 local terms energy: -263.412869 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -74.483 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -782.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.429253 (E_RNA) where: Base-Base interactions energy: -538.744 where: short stacking energy: -237.961 Base-Backbone interact. energy: -2.338 local terms energy: -241.347686 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -741.143266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.143266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.143266 (E_RNA) where: Base-Base interactions energy: -503.074 where: short stacking energy: -202.544 Base-Backbone interact. energy: -0.330 local terms energy: -237.739148 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -61.683 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577297 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.281 local terms energy: -202.490264 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -33.293 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -592.240195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240195 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -186.277 Base-Backbone interact. energy: -0.228 local terms energy: -212.633756 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -47.913 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -450.341254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341254 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.695 local terms energy: -196.459206 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -23.842 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -302.479841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.479841 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -84.543 Base-Backbone interact. energy: -1.668 local terms energy: -154.373375 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -221.701164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.701164 (E_RNA) where: Base-Base interactions energy: -76.903 where: short stacking energy: -56.712 Base-Backbone interact. energy: 0.792 local terms energy: -145.590677 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: 8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -893.215300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.215300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.215300 (E_RNA) where: Base-Base interactions energy: -617.491 where: short stacking energy: -269.049 Base-Backbone interact. energy: -0.535 local terms energy: -275.189473 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -82.054 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -871.475804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.475804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.475804 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -262.355 Base-Backbone interact. energy: -1.351 local terms energy: -283.187513 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -86.824 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -798.589206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.589206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.589206 (E_RNA) where: Base-Base interactions energy: -538.763 where: short stacking energy: -235.313 Base-Backbone interact. energy: -1.004 local terms energy: -258.821797 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -76.159 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -791.682065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.682065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.682065 (E_RNA) where: Base-Base interactions energy: -546.701 where: short stacking energy: -235.575 Base-Backbone interact. energy: 1.947 local terms energy: -246.928515 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -761.971940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.971940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.971940 (E_RNA) where: Base-Base interactions energy: -524.805 where: short stacking energy: -222.078 Base-Backbone interact. energy: -0.128 local terms energy: -237.038853 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -63.386 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -591.089960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.089960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089960 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -164.022 Base-Backbone interact. energy: -1.004 local terms energy: -209.370938 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -43.665 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -624.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.212235 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.897 local terms energy: -204.501766 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -419.418288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.418288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.418288 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.532 local terms energy: -182.024359 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -19.568 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -302.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342201 (E_RNA) where: Base-Base interactions energy: -163.465 where: short stacking energy: -69.253 Base-Backbone interact. energy: 0.032 local terms energy: -138.909634 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.954 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -205.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.583031 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -51.953 Base-Backbone interact. energy: 0.060 local terms energy: -148.576709 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: 6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -896.435862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.435862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.435862 (E_RNA) where: Base-Base interactions energy: -609.562 where: short stacking energy: -254.864 Base-Backbone interact. energy: -0.767 local terms energy: -286.107151 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -79.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -866.312762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.312762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.312762 (E_RNA) where: Base-Base interactions energy: -592.145 where: short stacking energy: -268.269 Base-Backbone interact. energy: -0.206 local terms energy: -273.961312 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -81.412 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -792.695797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.695797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695797 (E_RNA) where: Base-Base interactions energy: -536.659 where: short stacking energy: -222.079 Base-Backbone interact. energy: -0.809 local terms energy: -255.227384 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -63.991 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -792.676158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.676158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.676158 (E_RNA) where: Base-Base interactions energy: -532.245 where: short stacking energy: -222.199 Base-Backbone interact. energy: -1.199 local terms energy: -259.232016 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -69.426 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -766.074130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.074130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.074130 (E_RNA) where: Base-Base interactions energy: -519.754 where: short stacking energy: -225.134 Base-Backbone interact. energy: -0.150 local terms energy: -246.170800 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -65.300 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: 305 Temperature: 1.150000 Total energy: -620.208597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.208597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.208597 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -186.535 Base-Backbone interact. energy: -0.164 local terms energy: -211.211684 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.408 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -591.491896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491896 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.673 local terms energy: -200.758704 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -452.643001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.643001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.643001 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.650 local terms energy: -186.794367 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -34.792 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -314.805159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.805159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.805159 (E_RNA) where: Base-Base interactions energy: -159.995 where: short stacking energy: -94.073 Base-Backbone interact. energy: 1.229 local terms energy: -156.038338 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -203.328398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.328398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.328398 (E_RNA) where: Base-Base interactions energy: -72.059 where: short stacking energy: -60.605 Base-Backbone interact. energy: -1.333 local terms energy: -129.936443 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: 8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -892.212145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.212145 (E_RNA) where: Base-Base interactions energy: -611.553 where: short stacking energy: -265.699 Base-Backbone interact. energy: 0.090 local terms energy: -280.749786 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -80.918 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: 306 Temperature: 0.950000 Total energy: -877.823179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.823179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.823179 (E_RNA) where: Base-Base interactions energy: -600.757 where: short stacking energy: -242.182 Base-Backbone interact. energy: -1.042 local terms energy: -276.023742 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -80.082 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -796.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.014465 (E_RNA) where: Base-Base interactions energy: -549.983 where: short stacking energy: -243.074 Base-Backbone interact. energy: -2.037 local terms energy: -243.994189 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -778.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.625824 (E_RNA) where: Base-Base interactions energy: -524.215 where: short stacking energy: -217.556 Base-Backbone interact. energy: -0.776 local terms energy: -253.634647 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -67.578 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -751.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.036126 (E_RNA) where: Base-Base interactions energy: -508.542 where: short stacking energy: -223.683 Base-Backbone interact. energy: -1.035 local terms energy: -241.459302 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -64.334 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -643.547126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.547126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.547126 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -204.916 Base-Backbone interact. energy: -0.746 local terms energy: -214.285491 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -591.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104747 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -176.991 Base-Backbone interact. energy: -1.315 local terms energy: -217.064488 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.825 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -494.887805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.887805 (E_RNA) where: Base-Base interactions energy: -300.160 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.745 local terms energy: -193.982595 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -33.486 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -220.434473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.434473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.434473 (E_RNA) where: Base-Base interactions energy: -73.917 where: short stacking energy: -61.035 Base-Backbone interact. energy: 0.008 local terms energy: -146.525284 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: 13.367 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -248.734259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.734259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.734259 (E_RNA) where: Base-Base interactions energy: -115.509 where: short stacking energy: -63.445 Base-Backbone interact. energy: 7.566 local terms energy: -140.791327 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: 8.602 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -882.006889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.006889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.006889 (E_RNA) where: Base-Base interactions energy: -609.193 where: short stacking energy: -264.940 Base-Backbone interact. energy: -0.136 local terms energy: -272.677251 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -81.607 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -870.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.698839 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -251.475 Base-Backbone interact. energy: -0.236 local terms energy: -251.219997 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -75.562 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -804.506548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.506548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.506548 (E_RNA) where: Base-Base interactions energy: -547.234 where: short stacking energy: -228.879 Base-Backbone interact. energy: -0.219 local terms energy: -257.054058 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -750.932111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.932111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.932111 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -227.410 Base-Backbone interact. energy: -0.289 local terms energy: -252.125337 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -24.308 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -739.863170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.863170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863170 (E_RNA) where: Base-Base interactions energy: -498.127 where: short stacking energy: -205.983 Base-Backbone interact. energy: 0.261 local terms energy: -241.997887 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -67.316 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -611.791708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.791708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791708 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -181.160 Base-Backbone interact. energy: -1.592 local terms energy: -207.100565 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -45.940 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -509.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.042719 (E_RNA) where: Base-Base interactions energy: -319.178 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.807 local terms energy: -189.057562 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -33.522 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -519.813433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813433 (E_RNA) where: Base-Base interactions energy: -332.100 where: short stacking energy: -150.716 Base-Backbone interact. energy: -1.124 local terms energy: -186.588936 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -237.922556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.922556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922556 (E_RNA) where: Base-Base interactions energy: -97.346 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.222 local terms energy: -140.353943 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -241.619109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.619109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.619109 (E_RNA) where: Base-Base interactions energy: -97.014 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.771 local terms energy: -143.834460 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -872.949547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.949547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.949547 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -257.565 Base-Backbone interact. energy: -0.334 local terms energy: -275.525690 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -37.308 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -872.502174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.502174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.502174 (E_RNA) where: Base-Base interactions energy: -599.007 where: short stacking energy: -270.369 Base-Backbone interact. energy: -0.305 local terms energy: -273.190627 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -800.782740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.782740 (E_RNA) where: Base-Base interactions energy: -530.954 where: short stacking energy: -219.889 Base-Backbone interact. energy: -2.499 local terms energy: -267.329169 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -801.177156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.177156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.177156 (E_RNA) where: Base-Base interactions energy: -549.890 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.620 local terms energy: -250.666969 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -27.660 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -713.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.292806 (E_RNA) where: Base-Base interactions energy: -494.151 where: short stacking energy: -193.703 Base-Backbone interact. energy: 0.194 local terms energy: -219.335509 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -609.449181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449181 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.948 local terms energy: -222.870635 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -44.983 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -545.098561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098561 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -150.728 Base-Backbone interact. energy: 0.201 local terms energy: -213.128084 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -534.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850610 (E_RNA) where: Base-Base interactions energy: -346.522 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.962 local terms energy: -187.367192 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -36.484 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -312.792440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.792440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792440 (E_RNA) where: Base-Base interactions energy: -169.844 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.497 local terms energy: -142.450802 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.412 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -220.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.881952 (E_RNA) where: Base-Base interactions energy: -90.408 where: short stacking energy: -85.402 Base-Backbone interact. energy: -1.157 local terms energy: -129.316502 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -1.238 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -888.582860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.582860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.582860 (E_RNA) where: Base-Base interactions energy: -605.298 where: short stacking energy: -263.773 Base-Backbone interact. energy: -1.584 local terms energy: -281.700993 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -81.326 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: 309 Temperature: 0.950000 Total energy: -881.500224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.500224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.500224 (E_RNA) where: Base-Base interactions energy: -595.335 where: short stacking energy: -249.527 Base-Backbone interact. energy: -0.090 local terms energy: -286.075565 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -801.190030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.190030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.190030 (E_RNA) where: Base-Base interactions energy: -550.843 where: short stacking energy: -235.931 Base-Backbone interact. energy: 1.535 local terms energy: -251.882308 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -65.531 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -770.414169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.414169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.414169 (E_RNA) where: Base-Base interactions energy: -519.982 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.321 local terms energy: -250.110668 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -727.404454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.404454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.404454 (E_RNA) where: Base-Base interactions energy: -497.570 where: short stacking energy: -204.178 Base-Backbone interact. energy: -0.651 local terms energy: -229.183263 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.627870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.627870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627870 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -166.962 Base-Backbone interact. energy: 0.166 local terms energy: -215.808760 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -582.651954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.651954 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -151.367 Base-Backbone interact. energy: -1.125 local terms energy: -232.923257 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -55.909 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -501.702667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702667 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.712 local terms energy: -184.984558 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -43.040 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -247.142250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.142250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.142250 (E_RNA) where: Base-Base interactions energy: -106.348 where: short stacking energy: -81.903 Base-Backbone interact. energy: 0.116 local terms energy: -140.910929 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -2.853 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -210.534882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.534882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.534882 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -52.068 Base-Backbone interact. energy: 1.139 local terms energy: -156.212621 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -32.372 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -892.611692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.611692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.611692 (E_RNA) where: Base-Base interactions energy: -607.823 where: short stacking energy: -261.850 Base-Backbone interact. energy: -1.058 local terms energy: -283.730589 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -82.983 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: 310 Temperature: 0.950000 Total energy: -858.311267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.311267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.311267 (E_RNA) where: Base-Base interactions energy: -581.090 where: short stacking energy: -254.065 Base-Backbone interact. energy: -1.004 local terms energy: -276.217233 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -812.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.093544 (E_RNA) where: Base-Base interactions energy: -542.802 where: short stacking energy: -243.902 Base-Backbone interact. energy: -1.252 local terms energy: -268.038643 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -778.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.710654 (E_RNA) where: Base-Base interactions energy: -516.561 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.505 local terms energy: -261.644511 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -748.061872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.061872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.061872 (E_RNA) where: Base-Base interactions energy: -508.924 where: short stacking energy: -223.232 Base-Backbone interact. energy: -1.185 local terms energy: -237.952588 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -62.582 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -555.728718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728718 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -154.228 Base-Backbone interact. energy: -1.300 local terms energy: -212.069343 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -43.228 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -603.815626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815626 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -185.950 Base-Backbone interact. energy: 1.441 local terms energy: -220.225218 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -463.129243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.129243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.129243 (E_RNA) where: Base-Base interactions energy: -285.184 where: short stacking energy: -130.585 Base-Backbone interact. energy: -1.267 local terms energy: -176.678507 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.225116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225116 (E_RNA) where: Base-Base interactions energy: -80.952 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.098 local terms energy: -142.175214 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -2.623 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -236.151927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.151927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.151927 (E_RNA) where: Base-Base interactions energy: -73.622 where: short stacking energy: -63.511 Base-Backbone interact. energy: 0.050 local terms energy: -162.579235 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -888.642232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.642232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.642232 (E_RNA) where: Base-Base interactions energy: -626.444 where: short stacking energy: -242.885 Base-Backbone interact. energy: 0.292 local terms energy: -262.490195 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -29.963 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -865.241623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.241623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.241623 (E_RNA) where: Base-Base interactions energy: -583.875 where: short stacking energy: -253.751 Base-Backbone interact. energy: -0.635 local terms energy: -280.730884 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -77.946 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -811.468906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.468906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.468906 (E_RNA) where: Base-Base interactions energy: -545.263 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.804 local terms energy: -265.401781 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -71.832 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -761.709418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.709418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.709418 (E_RNA) where: Base-Base interactions energy: -515.240 where: short stacking energy: -232.462 Base-Backbone interact. energy: -0.453 local terms energy: -246.016380 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -63.670 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -759.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.287645 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -232.013 Base-Backbone interact. energy: 0.569 local terms energy: -246.427014 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -613.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357275 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -172.123 Base-Backbone interact. energy: -1.751 local terms energy: -206.574144 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.187 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -530.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.344002 (E_RNA) where: Base-Base interactions energy: -323.115 where: short stacking energy: -141.209 Base-Backbone interact. energy: 0.457 local terms energy: -207.686312 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -36.340 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -494.469610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.469610 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -141.767 Base-Backbone interact. energy: -1.046 local terms energy: -191.733279 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -257.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.296197 (E_RNA) where: Base-Base interactions energy: -95.880 where: short stacking energy: -78.495 Base-Backbone interact. energy: 3.554 local terms energy: -164.970117 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -7.526 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -210.439489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439489 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -56.745 Base-Backbone interact. energy: 0.002 local terms energy: -139.578523 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 7.572 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -899.999849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.999849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.999849 (E_RNA) where: Base-Base interactions energy: -614.267 where: short stacking energy: -254.958 Base-Backbone interact. energy: -1.122 local terms energy: -284.610638 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -84.346 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: 312 Temperature: 0.950000 Total energy: -866.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.952318 (E_RNA) where: Base-Base interactions energy: -584.470 where: short stacking energy: -243.176 Base-Backbone interact. energy: -1.271 local terms energy: -281.211067 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -819.213706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.213706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.213706 (E_RNA) where: Base-Base interactions energy: -551.927 where: short stacking energy: -236.249 Base-Backbone interact. energy: -0.532 local terms energy: -266.754572 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -84.558 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -762.581404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.581404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.581404 (E_RNA) where: Base-Base interactions energy: -522.261 where: short stacking energy: -201.811 Base-Backbone interact. energy: 2.156 local terms energy: -242.477393 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -748.797644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.797644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.797644 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -212.826 Base-Backbone interact. energy: 1.053 local terms energy: -239.475561 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -615.997978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997978 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.837 local terms energy: -200.602260 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -45.502 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -491.392289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392289 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.485 local terms energy: -198.517361 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -33.208 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -488.150333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.150333 (E_RNA) where: Base-Base interactions energy: -290.037 where: short stacking energy: -141.938 Base-Backbone interact. energy: -1.899 local terms energy: -196.213713 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -37.166 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -235.544414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.544414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.544414 (E_RNA) where: Base-Base interactions energy: -91.892 where: short stacking energy: -55.322 Base-Backbone interact. energy: -1.212 local terms energy: -142.439484 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: 8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -214.772314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772314 (E_RNA) where: Base-Base interactions energy: -80.808 where: short stacking energy: -66.858 Base-Backbone interact. energy: 0.335 local terms energy: -134.300095 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: 7.160 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -886.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.247261 (E_RNA) where: Base-Base interactions energy: -621.138 where: short stacking energy: -255.532 Base-Backbone interact. energy: 0.390 local terms energy: -265.499137 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -77.591 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -852.978184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.978184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.978184 (E_RNA) where: Base-Base interactions energy: -578.417 where: short stacking energy: -245.373 Base-Backbone interact. energy: -1.321 local terms energy: -273.240210 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -72.576 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -790.399670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.399670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.399670 (E_RNA) where: Base-Base interactions energy: -544.110 where: short stacking energy: -236.892 Base-Backbone interact. energy: 0.739 local terms energy: -247.028736 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -62.721 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -773.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876191 (E_RNA) where: Base-Base interactions energy: -528.708 where: short stacking energy: -229.236 Base-Backbone interact. energy: -0.319 local terms energy: -244.849541 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -72.552 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -764.643250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.643250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.643250 (E_RNA) where: Base-Base interactions energy: -517.204 where: short stacking energy: -205.736 Base-Backbone interact. energy: -1.114 local terms energy: -246.325082 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -623.539495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.539495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.539495 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -168.437 Base-Backbone interact. energy: -1.324 local terms energy: -215.860795 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -40.699 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -518.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713813 (E_RNA) where: Base-Base interactions energy: -324.918 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.389 local terms energy: -193.406709 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -39.198 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: 313 Temperature: 1.250000 Total energy: -482.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.047038 (E_RNA) where: Base-Base interactions energy: -287.669 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.854 local terms energy: -193.523239 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -32.522 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -213.116247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.116247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.116247 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.562 local terms energy: -140.159725 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: 5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -222.958067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.958067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.958067 (E_RNA) where: Base-Base interactions energy: -90.379 where: short stacking energy: -48.434 Base-Backbone interact. energy: 1.408 local terms energy: -133.987909 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -897.833661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.833661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.833661 (E_RNA) where: Base-Base interactions energy: -629.142 where: short stacking energy: -256.707 Base-Backbone interact. energy: -1.179 local terms energy: -267.512323 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -79.612 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -857.348132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.348132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.348132 (E_RNA) where: Base-Base interactions energy: -597.580 where: short stacking energy: -255.343 Base-Backbone interact. energy: -0.481 local terms energy: -259.287315 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -800.312325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.312325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.312325 (E_RNA) where: Base-Base interactions energy: -536.425 where: short stacking energy: -227.567 Base-Backbone interact. energy: -2.050 local terms energy: -261.837128 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -66.588 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -770.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.807066 (E_RNA) where: Base-Base interactions energy: -524.407 where: short stacking energy: -220.909 Base-Backbone interact. energy: -0.685 local terms energy: -245.715187 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -649.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.352275 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -189.653 Base-Backbone interact. energy: 0.400 local terms energy: -228.773186 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -46.536 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: 314 Temperature: 1.150000 Total energy: -719.931116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.931116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.931116 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -202.272 Base-Backbone interact. energy: -2.521 local terms energy: -240.523734 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -60.133 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -523.803742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803742 (E_RNA) where: Base-Base interactions energy: -334.973 where: short stacking energy: -175.413 Base-Backbone interact. energy: 0.308 local terms energy: -189.138555 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -34.584 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -465.581359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.581359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.581359 (E_RNA) where: Base-Base interactions energy: -285.381 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.968 local terms energy: -179.232588 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -22.028 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -244.630826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.630826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.630826 (E_RNA) where: Base-Base interactions energy: -108.145 where: short stacking energy: -68.404 Base-Backbone interact. energy: 0.304 local terms energy: -136.789467 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -240.725657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725657 (E_RNA) where: Base-Base interactions energy: -91.729 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.672 local terms energy: -148.325037 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -888.145465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.145465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.145465 (E_RNA) where: Base-Base interactions energy: -614.820 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.634 local terms energy: -272.691442 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -79.758 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -854.087476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.087476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.087476 (E_RNA) where: Base-Base interactions energy: -576.269 where: short stacking energy: -249.600 Base-Backbone interact. energy: -1.766 local terms energy: -276.052612 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -83.981 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -795.380639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.380639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.380639 (E_RNA) where: Base-Base interactions energy: -539.450 where: short stacking energy: -238.812 Base-Backbone interact. energy: -0.422 local terms energy: -255.509091 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -69.090 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -787.916546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.916546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.916546 (E_RNA) where: Base-Base interactions energy: -532.315 where: short stacking energy: -238.577 Base-Backbone interact. energy: -0.876 local terms energy: -254.724828 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -30.969 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -644.500578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.500578 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -185.533 Base-Backbone interact. energy: 0.810 local terms energy: -227.286609 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -53.879 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: 315 Temperature: 1.150000 Total energy: -716.899910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.899910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.899910 (E_RNA) where: Base-Base interactions energy: -471.758 where: short stacking energy: -212.094 Base-Backbone interact. energy: -0.572 local terms energy: -244.569231 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -71.419 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -504.412135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412135 (E_RNA) where: Base-Base interactions energy: -300.532 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.212 local terms energy: -203.667623 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.409 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -423.436377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.436377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436377 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -119.590 Base-Backbone interact. energy: -1.122 local terms energy: -170.491470 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -24.038 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: 315 Temperature: 1.300000 Total energy: -231.028729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.028729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.028729 (E_RNA) where: Base-Base interactions energy: -91.026 where: short stacking energy: -75.030 Base-Backbone interact. energy: 0.040 local terms energy: -140.043443 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: 11.436 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -222.181005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181005 (E_RNA) where: Base-Base interactions energy: -105.818 where: short stacking energy: -74.490 Base-Backbone interact. energy: 1.483 local terms energy: -117.845509 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -881.395979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.395979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.395979 (E_RNA) where: Base-Base interactions energy: -606.511 where: short stacking energy: -248.278 Base-Backbone interact. energy: -0.676 local terms energy: -274.209246 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -32.952 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -868.154505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.154505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.154505 (E_RNA) where: Base-Base interactions energy: -596.991 where: short stacking energy: -260.244 Base-Backbone interact. energy: -0.376 local terms energy: -270.787412 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -83.697 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -809.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.110968 (E_RNA) where: Base-Base interactions energy: -555.145 where: short stacking energy: -239.491 Base-Backbone interact. energy: -1.379 local terms energy: -252.586975 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -786.569856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.569856 (E_RNA) where: Base-Base interactions energy: -532.880 where: short stacking energy: -223.211 Base-Backbone interact. energy: -1.282 local terms energy: -252.407564 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -744.945446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.945446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.945446 (E_RNA) where: Base-Base interactions energy: -514.469 where: short stacking energy: -207.261 Base-Backbone interact. energy: -0.539 local terms energy: -229.937584 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -67.507 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -599.896972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896972 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.851 local terms energy: -201.054650 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -44.987 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -513.822828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822828 (E_RNA) where: Base-Base interactions energy: -324.830 where: short stacking energy: -160.421 Base-Backbone interact. energy: 1.710 local terms energy: -190.702752 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -448.511149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511149 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -107.773 Base-Backbone interact. energy: -1.001 local terms energy: -202.669934 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -28.013 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -224.094563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094563 (E_RNA) where: Base-Base interactions energy: -85.680 where: short stacking energy: -62.522 Base-Backbone interact. energy: -1.898 local terms energy: -136.516602 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: 5.689 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -196.824759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824759 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.561 local terms energy: -128.850612 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -894.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.916862 (E_RNA) where: Base-Base interactions energy: -633.044 where: short stacking energy: -249.837 Base-Backbone interact. energy: -0.913 local terms energy: -260.959822 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -36.793 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -866.477507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.477507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.477507 (E_RNA) where: Base-Base interactions energy: -587.445 where: short stacking energy: -246.525 Base-Backbone interact. energy: -0.240 local terms energy: -278.792805 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -796.956545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.956545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.956545 (E_RNA) where: Base-Base interactions energy: -530.389 where: short stacking energy: -221.289 Base-Backbone interact. energy: -2.356 local terms energy: -264.212034 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -785.673585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.673585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.673585 (E_RNA) where: Base-Base interactions energy: -535.918 where: short stacking energy: -236.767 Base-Backbone interact. energy: -1.074 local terms energy: -248.681258 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -33.269 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -768.980264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.980264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.980264 (E_RNA) where: Base-Base interactions energy: -530.008 where: short stacking energy: -215.661 Base-Backbone interact. energy: -0.394 local terms energy: -238.578348 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -69.288 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -596.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630785 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -183.484 Base-Backbone interact. energy: -1.360 local terms energy: -197.336494 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.036 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -492.001173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001173 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.683 local terms energy: -187.717868 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -28.681 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -454.146264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.146264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.146264 (E_RNA) where: Base-Base interactions energy: -266.220 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.405 local terms energy: -187.521975 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -223.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530702 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -63.763 Base-Backbone interact. energy: -1.054 local terms energy: -142.507428 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -215.300375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.300375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.300375 (E_RNA) where: Base-Base interactions energy: -94.446 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.821 local terms energy: -120.032832 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -904.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.739168 (E_RNA) where: Base-Base interactions energy: -613.182 where: short stacking energy: -272.261 Base-Backbone interact. energy: 2.316 local terms energy: -293.872778 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -84.601 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: 318 Temperature: 0.950000 Total energy: -876.223417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.223417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.223417 (E_RNA) where: Base-Base interactions energy: -600.950 where: short stacking energy: -255.665 Base-Backbone interact. energy: -0.516 local terms energy: -274.757386 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -77.682 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -803.373340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.373340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.373340 (E_RNA) where: Base-Base interactions energy: -537.235 where: short stacking energy: -235.084 Base-Backbone interact. energy: -0.640 local terms energy: -265.498365 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -41.359 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -784.521741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.521741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.521741 (E_RNA) where: Base-Base interactions energy: -550.298 where: short stacking energy: -237.835 Base-Backbone interact. energy: 0.863 local terms energy: -235.087251 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -772.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.178469 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -190.664 Base-Backbone interact. energy: -0.540 local terms energy: -250.553233 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -572.192952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192952 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -162.296 Base-Backbone interact. energy: 0.105 local terms energy: -211.342864 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -493.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351043 (E_RNA) where: Base-Base interactions energy: -289.853 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.950 local terms energy: -202.547861 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -463.474452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.474452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474452 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -128.152 Base-Backbone interact. energy: 1.553 local terms energy: -205.313698 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -298.630835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.630835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.630835 (E_RNA) where: Base-Base interactions energy: -141.310 where: short stacking energy: -90.062 Base-Backbone interact. energy: 1.881 local terms energy: -159.202041 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -211.934121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.934121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934121 (E_RNA) where: Base-Base interactions energy: -62.160 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.670 local terms energy: -149.104298 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -897.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.809894 (E_RNA) where: Base-Base interactions energy: -630.413 where: short stacking energy: -268.621 Base-Backbone interact. energy: -0.061 local terms energy: -267.335257 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -883.276712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.276712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.276712 (E_RNA) where: Base-Base interactions energy: -600.667 where: short stacking energy: -249.565 Base-Backbone interact. energy: -1.840 local terms energy: -280.769820 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -791.145939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.145939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.145939 (E_RNA) where: Base-Base interactions energy: -527.552 where: short stacking energy: -216.660 Base-Backbone interact. energy: 1.432 local terms energy: -265.026408 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -61.225 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -784.429342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.429342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.429342 (E_RNA) where: Base-Base interactions energy: -528.484 where: short stacking energy: -217.147 Base-Backbone interact. energy: -1.517 local terms energy: -254.428187 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -757.914670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.914670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.914670 (E_RNA) where: Base-Base interactions energy: -505.460 where: short stacking energy: -214.034 Base-Backbone interact. energy: -0.668 local terms energy: -251.786836 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.477776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477776 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.462 local terms energy: -206.012724 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -539.990508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990508 (E_RNA) where: Base-Base interactions energy: -356.625 where: short stacking energy: -150.251 Base-Backbone interact. energy: -1.397 local terms energy: -181.968999 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -29.230 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -432.586962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.586962 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -128.948 Base-Backbone interact. energy: -1.530 local terms energy: -169.143202 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -279.599163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.599163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.599163 (E_RNA) where: Base-Base interactions energy: -134.673 where: short stacking energy: -79.318 Base-Backbone interact. energy: 0.314 local terms energy: -145.239835 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -227.588137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.588137 (E_RNA) where: Base-Base interactions energy: -74.780 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.799 local terms energy: -152.009143 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: 4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -895.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.680034 (E_RNA) where: Base-Base interactions energy: -611.993 where: short stacking energy: -264.428 Base-Backbone interact. energy: -0.832 local terms energy: -282.854839 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -884.427405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.427405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.427405 (E_RNA) where: Base-Base interactions energy: -610.112 where: short stacking energy: -265.337 Base-Backbone interact. energy: -0.120 local terms energy: -274.195362 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -74.665 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -800.945845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.945845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.945845 (E_RNA) where: Base-Base interactions energy: -551.112 where: short stacking energy: -229.667 Base-Backbone interact. energy: -0.537 local terms energy: -249.297762 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -65.830 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -772.621207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.621207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.621207 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -228.756 Base-Backbone interact. energy: -0.458 local terms energy: -252.527633 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -753.837282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.837282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.837282 (E_RNA) where: Base-Base interactions energy: -514.149 where: short stacking energy: -210.745 Base-Backbone interact. energy: -0.387 local terms energy: -239.301065 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -69.085 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -601.642854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642854 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -171.434 Base-Backbone interact. energy: -1.775 local terms energy: -201.022892 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -539.190126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.190126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190126 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.132 local terms energy: -183.190607 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -374.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528482 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -109.681 Base-Backbone interact. energy: 1.107 local terms energy: -183.364718 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -264.249100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.249100 (E_RNA) where: Base-Base interactions energy: -125.938 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.885 local terms energy: -137.425850 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -237.435174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.435174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.435174 (E_RNA) where: Base-Base interactions energy: -95.110 where: short stacking energy: -70.208 Base-Backbone interact. energy: -2.807 local terms energy: -139.518459 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -892.141209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.141209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.141209 (E_RNA) where: Base-Base interactions energy: -620.377 where: short stacking energy: -251.224 Base-Backbone interact. energy: -0.262 local terms energy: -271.502096 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -77.939 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -867.700659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.700659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.700659 (E_RNA) where: Base-Base interactions energy: -595.002 where: short stacking energy: -248.261 Base-Backbone interact. energy: -0.670 local terms energy: -272.027906 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -79.069 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -761.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.218447 (E_RNA) where: Base-Base interactions energy: -519.043 where: short stacking energy: -207.452 Base-Backbone interact. energy: -0.495 local terms energy: -241.680449 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -50.150 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -765.306527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.306527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.306527 (E_RNA) where: Base-Base interactions energy: -520.197 where: short stacking energy: -229.987 Base-Backbone interact. energy: -0.555 local terms energy: -244.554350 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -37.283 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -748.041379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.041379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.041379 (E_RNA) where: Base-Base interactions energy: -507.859 where: short stacking energy: -210.552 Base-Backbone interact. energy: 2.548 local terms energy: -242.730850 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -584.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444387 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -151.513 Base-Backbone interact. energy: 1.284 local terms energy: -219.629221 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -40.770 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -527.554849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.554849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554849 (E_RNA) where: Base-Base interactions energy: -322.456 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.109 local terms energy: -204.990100 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -38.390 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: 321 Temperature: 1.250000 Total energy: -386.521910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.521910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.521910 (E_RNA) where: Base-Base interactions energy: -203.321 where: short stacking energy: -107.350 Base-Backbone interact. energy: -1.711 local terms energy: -181.489234 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -17.619 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -296.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.682314 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.478 local terms energy: -128.904924 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: 3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -224.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.011656 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -66.420 Base-Backbone interact. energy: 0.304 local terms energy: -140.673258 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: 9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -869.284926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.284926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.284926 (E_RNA) where: Base-Base interactions energy: -607.170 where: short stacking energy: -259.464 Base-Backbone interact. energy: -0.625 local terms energy: -261.490411 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -79.351 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -887.147544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.147544 (E_RNA) where: Base-Base interactions energy: -605.562 where: short stacking energy: -252.359 Base-Backbone interact. energy: -0.693 local terms energy: -280.892537 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -82.933 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -785.809125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.809125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.809125 (E_RNA) where: Base-Base interactions energy: -529.133 where: short stacking energy: -230.290 Base-Backbone interact. energy: -1.237 local terms energy: -255.438965 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -66.924 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -750.402374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.402374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.402374 (E_RNA) where: Base-Base interactions energy: -509.428 where: short stacking energy: -227.092 Base-Backbone interact. energy: -1.728 local terms energy: -239.246160 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -66.224 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -748.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.300152 (E_RNA) where: Base-Base interactions energy: -514.279 where: short stacking energy: -221.582 Base-Backbone interact. energy: -0.882 local terms energy: -233.139327 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -594.260748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260748 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -158.997 Base-Backbone interact. energy: -1.666 local terms energy: -188.481917 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909206 (E_RNA) where: Base-Base interactions energy: -347.976 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.025 local terms energy: -213.908649 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -350.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.276713 (E_RNA) where: Base-Base interactions energy: -187.989 where: short stacking energy: -92.898 Base-Backbone interact. energy: 1.066 local terms energy: -163.353913 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -10.768 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -318.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.710753 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -97.269 Base-Backbone interact. energy: 5.629 local terms energy: -162.119342 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -1.525 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: 322 Temperature: 1.350000 Total energy: -225.833350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.833350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.833350 (E_RNA) where: Base-Base interactions energy: -84.656 where: short stacking energy: -77.256 Base-Backbone interact. energy: -1.456 local terms energy: -139.721063 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: 9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -897.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.796144 (E_RNA) where: Base-Base interactions energy: -613.755 where: short stacking energy: -258.608 Base-Backbone interact. energy: -0.202 local terms energy: -283.839610 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -877.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.829384 (E_RNA) where: Base-Base interactions energy: -614.286 where: short stacking energy: -258.599 Base-Backbone interact. energy: -0.624 local terms energy: -262.919663 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -32.477 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -790.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.850520 (E_RNA) where: Base-Base interactions energy: -554.495 where: short stacking energy: -231.374 Base-Backbone interact. energy: -1.107 local terms energy: -235.248299 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -67.797 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -747.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.476079 (E_RNA) where: Base-Base interactions energy: -517.178 where: short stacking energy: -214.983 Base-Backbone interact. energy: -2.522 local terms energy: -227.775497 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -724.728291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.728291 (E_RNA) where: Base-Base interactions energy: -509.656 where: short stacking energy: -189.564 Base-Backbone interact. energy: 0.522 local terms energy: -215.593988 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -53.790 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -607.165802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165802 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.587 local terms energy: -209.143997 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -41.952 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -586.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024655 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.545 local terms energy: -210.871435 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -46.690 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -353.207434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207434 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.647 local terms energy: -162.396776 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -12.424 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -285.737351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737351 (E_RNA) where: Base-Base interactions energy: -138.032 where: short stacking energy: -77.558 Base-Backbone interact. energy: 0.450 local terms energy: -148.155171 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -6.668 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -220.854860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.854860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.854860 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -66.311 Base-Backbone interact. energy: 3.780 local terms energy: -133.992721 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -875.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.724239 (E_RNA) where: Base-Base interactions energy: -589.163 where: short stacking energy: -248.050 Base-Backbone interact. energy: -0.096 local terms energy: -286.465227 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -76.821 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: 324 Temperature: 0.950000 Total energy: -882.341599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.341599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.341599 (E_RNA) where: Base-Base interactions energy: -597.184 where: short stacking energy: -252.550 Base-Backbone interact. energy: -0.108 local terms energy: -285.049227 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -83.101 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -786.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.044122 (E_RNA) where: Base-Base interactions energy: -544.899 where: short stacking energy: -239.613 Base-Backbone interact. energy: 0.715 local terms energy: -241.859741 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -33.111 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -784.533945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.533945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.533945 (E_RNA) where: Base-Base interactions energy: -522.784 where: short stacking energy: -227.175 Base-Backbone interact. energy: -0.866 local terms energy: -260.883749 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -77.242 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -739.236953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.236953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.236953 (E_RNA) where: Base-Base interactions energy: -488.966 where: short stacking energy: -214.642 Base-Backbone interact. energy: -0.322 local terms energy: -249.948545 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -68.288 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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -616.282129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.282129 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -185.461 Base-Backbone interact. energy: -0.320 local terms energy: -216.879440 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -56.408 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.393935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393935 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.931 local terms energy: -210.362651 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -43.523 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: 324 Temperature: 1.250000 Total energy: -369.118661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118661 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -105.665 Base-Backbone interact. energy: 2.073 local terms energy: -164.690970 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -13.959 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -297.831030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.831030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.831030 (E_RNA) where: Base-Base interactions energy: -143.523 where: short stacking energy: -65.895 Base-Backbone interact. energy: 4.742 local terms energy: -159.050204 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -204.526608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526608 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -63.484 Base-Backbone interact. energy: -1.307 local terms energy: -137.938025 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.816 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: 325 Temperature: 0.900000 Total energy: -871.751440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.751440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.751440 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -255.197 Base-Backbone interact. energy: -0.622 local terms energy: -262.040863 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -887.031417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.031417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.031417 (E_RNA) where: Base-Base interactions energy: -598.854 where: short stacking energy: -258.360 Base-Backbone interact. energy: -0.885 local terms energy: -287.292435 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -84.576 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -783.722482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.722482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.722482 (E_RNA) where: Base-Base interactions energy: -536.287 where: short stacking energy: -235.123 Base-Backbone interact. energy: -1.737 local terms energy: -245.698537 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -767.291068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.291068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.291068 (E_RNA) where: Base-Base interactions energy: -520.678 where: short stacking energy: -219.901 Base-Backbone interact. energy: 0.524 local terms energy: -247.137739 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -66.526 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -780.442172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.442172 (E_RNA) where: Base-Base interactions energy: -518.459 where: short stacking energy: -226.467 Base-Backbone interact. energy: -0.440 local terms energy: -261.543243 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -66.453 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -598.428735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428735 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.789 local terms energy: -205.226175 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.767025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767025 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -152.469 Base-Backbone interact. energy: 2.168 local terms energy: -215.362521 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -47.123 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: 325 Temperature: 1.250000 Total energy: -400.026445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.026445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.026445 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -103.587 Base-Backbone interact. energy: 0.634 local terms energy: -173.008906 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -303.207314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207314 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -77.512 Base-Backbone interact. energy: -2.198 local terms energy: -150.704246 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -226.371113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.371113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.371113 (E_RNA) where: Base-Base interactions energy: -111.531 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.125 local terms energy: -114.714939 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 4.513 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -904.151676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.151676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.151676 (E_RNA) where: Base-Base interactions energy: -622.833 where: short stacking energy: -251.641 Base-Backbone interact. energy: -0.276 local terms energy: -281.042844 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -878.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.842135 (E_RNA) where: Base-Base interactions energy: -603.904 where: short stacking energy: -262.989 Base-Backbone interact. energy: -0.593 local terms energy: -274.345170 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -83.467 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -788.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.458665 (E_RNA) where: Base-Base interactions energy: -543.074 where: short stacking energy: -233.627 Base-Backbone interact. energy: -0.839 local terms energy: -244.545718 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -73.616 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -771.139102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.139102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.139102 (E_RNA) where: Base-Base interactions energy: -539.410 where: short stacking energy: -222.913 Base-Backbone interact. energy: 1.479 local terms energy: -233.208611 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -63.225 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -778.801026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.801026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801026 (E_RNA) where: Base-Base interactions energy: -532.005 where: short stacking energy: -228.982 Base-Backbone interact. energy: -1.296 local terms energy: -245.500226 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -68.165 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -593.728461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728461 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -153.917 Base-Backbone interact. energy: 1.604 local terms energy: -200.356896 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -38.075 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -517.976034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.976034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976034 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.295 local terms energy: -203.002907 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -419.668430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.668430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.668430 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -119.216 Base-Backbone interact. energy: 0.307 local terms energy: -175.502615 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -297.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.932392 (E_RNA) where: Base-Base interactions energy: -166.723 where: short stacking energy: -103.536 Base-Backbone interact. energy: 3.695 local terms energy: -134.904546 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -13.128 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -203.737787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.737787 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.763 local terms energy: -128.902589 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -898.527588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.527588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.527588 (E_RNA) where: Base-Base interactions energy: -614.752 where: short stacking energy: -257.700 Base-Backbone interact. energy: -0.188 local terms energy: -283.588024 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -85.739 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -854.914158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.914158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.914158 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -252.392 Base-Backbone interact. energy: -0.582 local terms energy: -269.709848 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -78.443 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -801.466051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.466051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.466051 (E_RNA) where: Base-Base interactions energy: -541.316 where: short stacking energy: -229.661 Base-Backbone interact. energy: -0.891 local terms energy: -259.258667 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -762.495051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.495051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.495051 (E_RNA) where: Base-Base interactions energy: -514.928 where: short stacking energy: -220.535 Base-Backbone interact. energy: -1.494 local terms energy: -246.073044 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -750.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512599 (E_RNA) where: Base-Base interactions energy: -509.345 where: short stacking energy: -230.503 Base-Backbone interact. energy: -0.601 local terms energy: -240.566724 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -615.793650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.793650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.793650 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -178.450 Base-Backbone interact. energy: 1.218 local terms energy: -198.249119 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -43.445 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -534.612306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612306 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.461 local terms energy: -199.531375 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -24.826 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -400.226919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.226919 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -129.681 Base-Backbone interact. energy: 0.917 local terms energy: -175.214698 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -314.833061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.833061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.833061 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -84.067 Base-Backbone interact. energy: -2.899 local terms energy: -168.077783 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -8.766 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -228.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918560 (E_RNA) where: Base-Base interactions energy: -85.211 where: short stacking energy: -70.942 Base-Backbone interact. energy: 5.606 local terms energy: -149.312991 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -906.272034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.272034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.272034 (E_RNA) where: Base-Base interactions energy: -617.464 where: short stacking energy: -249.589 Base-Backbone interact. energy: -0.269 local terms energy: -288.539183 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -43.068 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -867.784379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.784379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.784379 (E_RNA) where: Base-Base interactions energy: -597.830 where: short stacking energy: -255.031 Base-Backbone interact. energy: 0.130 local terms energy: -270.084352 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -81.959 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -779.310968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.310968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.310968 (E_RNA) where: Base-Base interactions energy: -527.108 where: short stacking energy: -229.613 Base-Backbone interact. energy: -0.848 local terms energy: -251.354579 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -36.566 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -765.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.578174 (E_RNA) where: Base-Base interactions energy: -532.693 where: short stacking energy: -239.464 Base-Backbone interact. energy: -2.020 local terms energy: -230.865547 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -70.020 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -653.176935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.176935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.176935 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.395 local terms energy: -230.855156 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -710.335222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.335222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.335222 (E_RNA) where: Base-Base interactions energy: -483.778 where: short stacking energy: -212.181 Base-Backbone interact. energy: -0.652 local terms energy: -225.905475 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -541.389004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389004 (E_RNA) where: Base-Base interactions energy: -354.001 where: short stacking energy: -158.703 Base-Backbone interact. energy: 5.510 local terms energy: -192.898044 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -378.037836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.037836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.037836 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -112.748 Base-Backbone interact. energy: 0.388 local terms energy: -156.309008 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -321.547513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.547513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.547513 (E_RNA) where: Base-Base interactions energy: -169.995 where: short stacking energy: -103.530 Base-Backbone interact. energy: -1.496 local terms energy: -150.056334 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -200.889761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889761 (E_RNA) where: Base-Base interactions energy: -74.044 where: short stacking energy: -65.485 Base-Backbone interact. energy: 2.393 local terms energy: -129.238469 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: 6.978 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -905.286672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.286672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.286672 (E_RNA) where: Base-Base interactions energy: -619.402 where: short stacking energy: -261.781 Base-Backbone interact. energy: 0.097 local terms energy: -285.981980 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -85.287 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -864.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.552420 (E_RNA) where: Base-Base interactions energy: -587.927 where: short stacking energy: -251.437 Base-Backbone interact. energy: -2.076 local terms energy: -274.549312 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -38.524 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -797.936464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.936464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.936464 (E_RNA) where: Base-Base interactions energy: -538.172 where: short stacking energy: -231.061 Base-Backbone interact. energy: -0.429 local terms energy: -259.335501 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -65.615 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -832.274950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.274950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.274950 (E_RNA) where: Base-Base interactions energy: -581.598 where: short stacking energy: -230.202 Base-Backbone interact. energy: 0.300 local terms energy: -250.976705 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -70.789 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -666.904337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.904337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.904337 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.245 local terms energy: -227.920638 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -741.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.567669 (E_RNA) where: Base-Base interactions energy: -494.831 where: short stacking energy: -226.388 Base-Backbone interact. energy: -1.154 local terms energy: -245.582971 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -543.080082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080082 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.874 local terms energy: -197.740511 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -34.007 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -385.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475769 (E_RNA) where: Base-Base interactions energy: -219.231 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.444 local terms energy: -165.800054 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -18.940 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -322.286663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.286663 (E_RNA) where: Base-Base interactions energy: -179.588 where: short stacking energy: -98.355 Base-Backbone interact. energy: 1.410 local terms energy: -144.107896 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -210.974174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.974174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.974174 (E_RNA) where: Base-Base interactions energy: -92.441 where: short stacking energy: -57.846 Base-Backbone interact. energy: -0.073 local terms energy: -118.460732 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: 11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -907.239855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.239855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.239855 (E_RNA) where: Base-Base interactions energy: -626.404 where: short stacking energy: -268.360 Base-Backbone interact. energy: 0.790 local terms energy: -281.626452 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -82.625 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -873.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.377473 (E_RNA) where: Base-Base interactions energy: -599.826 where: short stacking energy: -260.892 Base-Backbone interact. energy: -0.473 local terms energy: -273.078741 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -79.051 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -786.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.637342 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -240.035 Base-Backbone interact. energy: -0.479 local terms energy: -257.911026 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -72.467 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: 330 Temperature: 1.050000 Total energy: -790.936952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.936952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.936952 (E_RNA) where: Base-Base interactions energy: -551.096 where: short stacking energy: -231.834 Base-Backbone interact. energy: -0.551 local terms energy: -239.289721 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -743.953126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.953126 (E_RNA) where: Base-Base interactions energy: -489.221 where: short stacking energy: -218.733 Base-Backbone interact. energy: -0.584 local terms energy: -254.147802 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -67.194 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -625.720953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.720953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.720953 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.903 local terms energy: -210.353187 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -46.214 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -524.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646749 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.504 local terms energy: -189.790085 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.280 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -371.315817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.315817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.315817 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.791 local terms energy: -160.865656 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -20.440 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -321.217569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.217569 (E_RNA) where: Base-Base interactions energy: -162.118 where: short stacking energy: -74.973 Base-Backbone interact. energy: -1.728 local terms energy: -157.371503 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: 0.876 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -202.969570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.969570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.969570 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -54.368 Base-Backbone interact. energy: 2.683 local terms energy: -147.613207 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: 19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -910.973718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.973718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.973718 (E_RNA) where: Base-Base interactions energy: -624.099 where: short stacking energy: -265.758 Base-Backbone interact. energy: -0.315 local terms energy: -286.560309 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -83.026 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -872.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.965619 (E_RNA) where: Base-Base interactions energy: -605.641 where: short stacking energy: -257.565 Base-Backbone interact. energy: -0.306 local terms energy: -267.018853 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -796.799765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.799765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.799765 (E_RNA) where: Base-Base interactions energy: -544.783 where: short stacking energy: -233.550 Base-Backbone interact. energy: -0.327 local terms energy: -251.690049 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -64.506 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -829.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.460224 (E_RNA) where: Base-Base interactions energy: -574.310 where: short stacking energy: -235.584 Base-Backbone interact. energy: 0.144 local terms energy: -255.294671 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -75.431 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -730.523031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.523031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.523031 (E_RNA) where: Base-Base interactions energy: -494.583 where: short stacking energy: -213.535 Base-Backbone interact. energy: -0.445 local terms energy: -235.495255 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -61.485 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -610.638596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.638596 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -164.093 Base-Backbone interact. energy: 0.313 local terms energy: -197.782629 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -579.293547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.293547 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.315 local terms energy: -208.609621 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -40.016 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -430.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.672180 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -126.067 Base-Backbone interact. energy: 0.077 local terms energy: -180.800550 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -23.897 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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -283.230508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.230508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.230508 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -70.973 Base-Backbone interact. energy: -1.131 local terms energy: -143.251940 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: 4.941 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -217.186203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.186203 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -66.476 Base-Backbone interact. energy: -1.197 local terms energy: -117.377036 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: 8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -886.995345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.995345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.995345 (E_RNA) where: Base-Base interactions energy: -605.302 where: short stacking energy: -255.245 Base-Backbone interact. energy: -0.874 local terms energy: -280.818957 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -79.777 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -898.859612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.859612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.859612 (E_RNA) where: Base-Base interactions energy: -605.866 where: short stacking energy: -266.325 Base-Backbone interact. energy: -0.213 local terms energy: -292.779861 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -800.920578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.920578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.920578 (E_RNA) where: Base-Base interactions energy: -537.901 where: short stacking energy: -229.146 Base-Backbone interact. energy: 0.095 local terms energy: -263.114781 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -62.396 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -805.013428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.013428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.013428 (E_RNA) where: Base-Base interactions energy: -551.170 where: short stacking energy: -231.258 Base-Backbone interact. energy: -0.829 local terms energy: -253.013864 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -70.699 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -739.688198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.688198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.688198 (E_RNA) where: Base-Base interactions energy: -502.041 where: short stacking energy: -201.075 Base-Backbone interact. energy: -1.702 local terms energy: -235.945230 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -55.827 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -622.551990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.551990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.551990 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.265 local terms energy: -232.126510 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -54.681 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -549.768714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768714 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -169.011 Base-Backbone interact. energy: 1.530 local terms energy: -202.030633 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -49.508 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -445.419419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.419419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.419419 (E_RNA) where: Base-Base interactions energy: -271.467 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.151 local terms energy: -173.801405 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -307.120456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.120456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.120456 (E_RNA) where: Base-Base interactions energy: -153.256 where: short stacking energy: -78.489 Base-Backbone interact. energy: 0.669 local terms energy: -154.533654 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -217.432045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.432045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.432045 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.206 local terms energy: -130.248846 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -880.028996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.028996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.028996 (E_RNA) where: Base-Base interactions energy: -602.422 where: short stacking energy: -259.580 Base-Backbone interact. energy: -0.671 local terms energy: -276.936615 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -79.437 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -874.186336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.186336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.186336 (E_RNA) where: Base-Base interactions energy: -612.508 where: short stacking energy: -248.864 Base-Backbone interact. energy: -0.166 local terms energy: -261.512431 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -776.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.866741 (E_RNA) where: Base-Base interactions energy: -538.476 where: short stacking energy: -226.314 Base-Backbone interact. energy: -1.202 local terms energy: -237.189001 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -60.321 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -822.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.139831 (E_RNA) where: Base-Base interactions energy: -564.456 where: short stacking energy: -228.685 Base-Backbone interact. energy: -1.436 local terms energy: -256.247572 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -68.036 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -759.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.846963 (E_RNA) where: Base-Base interactions energy: -524.860 where: short stacking energy: -221.200 Base-Backbone interact. energy: 1.539 local terms energy: -236.525873 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -640.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.045381 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -192.925 Base-Backbone interact. energy: 1.252 local terms energy: -221.952641 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -49.586 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970410 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.415 local terms energy: -224.125995 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -443.820402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.820402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.820402 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.009 local terms energy: -177.825824 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -16.737 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -295.688123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.688123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.688123 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -72.715 Base-Backbone interact. energy: 1.017 local terms energy: -153.313768 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -1.899 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: 333 Temperature: 1.350000 Total energy: -208.566308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.566308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.566308 (E_RNA) where: Base-Base interactions energy: -63.143 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.086 local terms energy: -145.337576 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: 7.609 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -874.687037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.687037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.687037 (E_RNA) where: Base-Base interactions energy: -595.933 where: short stacking energy: -261.437 Base-Backbone interact. energy: -0.175 local terms energy: -278.578747 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -868.213317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.213317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.213317 (E_RNA) where: Base-Base interactions energy: -605.318 where: short stacking energy: -262.762 Base-Backbone interact. energy: 1.449 local terms energy: -264.344011 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -83.346 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -794.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.497042 (E_RNA) where: Base-Base interactions energy: -532.126 where: short stacking energy: -227.097 Base-Backbone interact. energy: -0.928 local terms energy: -261.443157 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -810.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.045838 (E_RNA) where: Base-Base interactions energy: -561.236 where: short stacking energy: -232.916 Base-Backbone interact. energy: -0.680 local terms energy: -248.130104 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -67.099 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -747.635019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.635019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.635019 (E_RNA) where: Base-Base interactions energy: -499.235 where: short stacking energy: -218.811 Base-Backbone interact. energy: -0.796 local terms energy: -247.603354 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -640.144585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.144585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.144585 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -193.044 Base-Backbone interact. energy: -0.587 local terms energy: -209.592453 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -52.459 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -553.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316001 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -163.278 Base-Backbone interact. energy: 0.555 local terms energy: -205.884747 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -508.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346953 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.692 local terms energy: -180.646590 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -279.794459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.794459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.794459 (E_RNA) where: Base-Base interactions energy: -119.132 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.459 local terms energy: -160.203327 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -227.090438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090438 (E_RNA) where: Base-Base interactions energy: -89.362 where: short stacking energy: -65.868 Base-Backbone interact. energy: -1.060 local terms energy: -136.668439 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -10.086 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -885.803427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.803427 (E_RNA) where: Base-Base interactions energy: -615.362 where: short stacking energy: -262.557 Base-Backbone interact. energy: -0.763 local terms energy: -269.678112 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -886.245913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.245913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.245913 (E_RNA) where: Base-Base interactions energy: -597.932 where: short stacking energy: -259.788 Base-Backbone interact. energy: -0.055 local terms energy: -288.259713 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -80.535 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: 335 Temperature: 1.000000 Total energy: -799.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.179370 (E_RNA) where: Base-Base interactions energy: -540.693 where: short stacking energy: -240.394 Base-Backbone interact. energy: -0.574 local terms energy: -257.912784 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -809.158640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.158640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.158640 (E_RNA) where: Base-Base interactions energy: -556.039 where: short stacking energy: -223.574 Base-Backbone interact. energy: -0.653 local terms energy: -252.465753 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -68.974 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -748.358713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.358713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.358713 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -220.589 Base-Backbone interact. energy: 0.057 local terms energy: -258.919874 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -642.753547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.753547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.753547 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.037 local terms energy: -235.440115 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -50.206 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.574502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574502 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -167.350 Base-Backbone interact. energy: -2.369 local terms energy: -211.833746 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -30.351 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: 335 Temperature: 1.250000 Total energy: -428.785683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.785683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.785683 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -99.696 Base-Backbone interact. energy: 0.837 local terms energy: -162.587030 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -15.611 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: 335 Temperature: 1.300000 Total energy: -221.143276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.143276 (E_RNA) where: Base-Base interactions energy: -83.867 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.520 local terms energy: -136.755990 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -204.742144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.742144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.742144 (E_RNA) where: Base-Base interactions energy: -91.537 where: short stacking energy: -76.811 Base-Backbone interact. energy: 2.796 local terms energy: -116.000678 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -897.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.308409 (E_RNA) where: Base-Base interactions energy: -607.626 where: short stacking energy: -259.794 Base-Backbone interact. energy: -0.628 local terms energy: -289.054927 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -87.935 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -859.510830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.510830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.510830 (E_RNA) where: Base-Base interactions energy: -584.879 where: short stacking energy: -249.565 Base-Backbone interact. energy: -1.656 local terms energy: -272.975900 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -78.708 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -833.042113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.042113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.042113 (E_RNA) where: Base-Base interactions energy: -569.938 where: short stacking energy: -229.574 Base-Backbone interact. energy: 0.427 local terms energy: -263.531536 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -72.068 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -784.596417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.596417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.596417 (E_RNA) where: Base-Base interactions energy: -527.229 where: short stacking energy: -228.070 Base-Backbone interact. energy: -0.324 local terms energy: -257.043668 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -63.590 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -750.844457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.844457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.844457 (E_RNA) where: Base-Base interactions energy: -498.710 where: short stacking energy: -211.040 Base-Backbone interact. energy: -0.941 local terms energy: -251.194279 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -637.072051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.072051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.072051 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -185.133 Base-Backbone interact. energy: -0.335 local terms energy: -223.258919 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -610.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771162 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -179.094 Base-Backbone interact. energy: -0.707 local terms energy: -217.593219 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -419.360435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.360435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.360435 (E_RNA) where: Base-Base interactions energy: -236.834 where: short stacking energy: -107.126 Base-Backbone interact. energy: 1.668 local terms energy: -184.194732 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -15.815 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -213.352636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352636 (E_RNA) where: Base-Base interactions energy: -76.346 where: short stacking energy: -66.990 Base-Backbone interact. energy: 5.045 local terms energy: -142.052091 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: 11.538 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -206.238719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238719 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -52.926 Base-Backbone interact. energy: 2.606 local terms energy: -146.582105 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: 3.086 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -903.325754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.325754 (E_RNA) where: Base-Base interactions energy: -619.491 where: short stacking energy: -263.668 Base-Backbone interact. energy: -0.310 local terms energy: -283.524781 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -82.616 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -846.244864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.244864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.244864 (E_RNA) where: Base-Base interactions energy: -585.591 where: short stacking energy: -243.208 Base-Backbone interact. energy: 1.630 local terms energy: -262.284089 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -70.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -842.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.904393 (E_RNA) where: Base-Base interactions energy: -569.248 where: short stacking energy: -233.439 Base-Backbone interact. energy: -0.051 local terms energy: -273.605249 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -74.634 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: 337 Temperature: 1.050000 Total energy: -801.364310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.364310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.364310 (E_RNA) where: Base-Base interactions energy: -535.582 where: short stacking energy: -229.591 Base-Backbone interact. energy: -1.398 local terms energy: -264.384933 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -75.184 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -766.150100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.150100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.150100 (E_RNA) where: Base-Base interactions energy: -520.743 where: short stacking energy: -221.671 Base-Backbone interact. energy: -0.572 local terms energy: -244.834867 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -69.466 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -603.742357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742357 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -170.620 Base-Backbone interact. energy: 0.836 local terms energy: -198.512512 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -41.508 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -584.154836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154836 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.434 local terms energy: -213.365880 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -438.506358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506358 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -134.462 Base-Backbone interact. energy: -1.127 local terms energy: -162.408682 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.733 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -234.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509044 (E_RNA) where: Base-Base interactions energy: -75.677 where: short stacking energy: -58.048 Base-Backbone interact. energy: 0.208 local terms energy: -159.040666 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -1.303 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -222.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480998 (E_RNA) where: Base-Base interactions energy: -84.090 where: short stacking energy: -74.033 Base-Backbone interact. energy: 0.492 local terms energy: -138.882602 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: 6.612 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -904.589154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.589154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.589154 (E_RNA) where: Base-Base interactions energy: -619.421 where: short stacking energy: -262.656 Base-Backbone interact. energy: -0.888 local terms energy: -284.279425 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -874.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.123376 (E_RNA) where: Base-Base interactions energy: -601.395 where: short stacking energy: -249.020 Base-Backbone interact. energy: -0.709 local terms energy: -272.019155 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -846.033362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.033362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.033362 (E_RNA) where: Base-Base interactions energy: -579.233 where: short stacking energy: -245.113 Base-Backbone interact. energy: 1.117 local terms energy: -267.917069 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -77.432 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: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -779.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.518089 (E_RNA) where: Base-Base interactions energy: -544.378 where: short stacking energy: -238.746 Base-Backbone interact. energy: 0.826 local terms energy: -235.966045 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -32.856 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -748.410802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.410802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.410802 (E_RNA) where: Base-Base interactions energy: -513.280 where: short stacking energy: -227.842 Base-Backbone interact. energy: -0.216 local terms energy: -234.915102 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -65.603 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -617.895140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.895140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.895140 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -170.053 Base-Backbone interact. energy: -1.125 local terms energy: -216.267544 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -46.443 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -640.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.405849 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -192.339 Base-Backbone interact. energy: -0.442 local terms energy: -225.797162 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -409.257207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.257207 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -106.860 Base-Backbone interact. energy: -1.118 local terms energy: -181.104470 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -21.090 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -217.755418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.755418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.755418 (E_RNA) where: Base-Base interactions energy: -94.393 where: short stacking energy: -85.892 Base-Backbone interact. energy: -1.247 local terms energy: -122.115086 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -226.307401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.307401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.307401 (E_RNA) where: Base-Base interactions energy: -86.368 where: short stacking energy: -81.782 Base-Backbone interact. energy: -1.955 local terms energy: -137.984673 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -910.265023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.265023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.265023 (E_RNA) where: Base-Base interactions energy: -636.057 where: short stacking energy: -261.134 Base-Backbone interact. energy: -0.341 local terms energy: -273.866701 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -874.957057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.957057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.957057 (E_RNA) where: Base-Base interactions energy: -608.948 where: short stacking energy: -260.354 Base-Backbone interact. energy: -0.301 local terms energy: -265.708130 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -80.855 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -847.202862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.202862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.202862 (E_RNA) where: Base-Base interactions energy: -588.342 where: short stacking energy: -247.943 Base-Backbone interact. energy: -0.382 local terms energy: -258.479413 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -788.917345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.917345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.917345 (E_RNA) where: Base-Base interactions energy: -541.432 where: short stacking energy: -231.860 Base-Backbone interact. energy: 1.432 local terms energy: -248.917401 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -71.300 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -750.420800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.420800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.420800 (E_RNA) where: Base-Base interactions energy: -504.696 where: short stacking energy: -222.672 Base-Backbone interact. energy: -0.555 local terms energy: -245.169747 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -67.520 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -624.558861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.558861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.558861 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -181.227 Base-Backbone interact. energy: 0.155 local terms energy: -219.664807 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -587.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886841 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -145.957 Base-Backbone interact. energy: -1.473 local terms energy: -203.509858 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -37.595 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -382.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.428997 (E_RNA) where: Base-Base interactions energy: -217.101 where: short stacking energy: -103.675 Base-Backbone interact. energy: -1.032 local terms energy: -164.295894 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -222.125492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.125492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125492 (E_RNA) where: Base-Base interactions energy: -85.677 where: short stacking energy: -70.232 Base-Backbone interact. energy: 1.558 local terms energy: -138.006577 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: 5.975 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: 339 Temperature: 1.350000 Total energy: -221.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.133145 (E_RNA) where: Base-Base interactions energy: -86.088 where: short stacking energy: -56.994 Base-Backbone interact. energy: 1.136 local terms energy: -136.181200 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: 3.793 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -899.412631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.412631 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -268.462 Base-Backbone interact. energy: -0.088 local terms energy: -273.122710 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -880.318670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.318670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.318670 (E_RNA) where: Base-Base interactions energy: -602.602 where: short stacking energy: -245.602 Base-Backbone interact. energy: -2.182 local terms energy: -275.535038 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -82.158 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: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -838.276637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.276637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.276637 (E_RNA) where: Base-Base interactions energy: -561.898 where: short stacking energy: -242.695 Base-Backbone interact. energy: -0.605 local terms energy: -275.773505 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -80.245 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -781.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.208676 (E_RNA) where: Base-Base interactions energy: -523.241 where: short stacking energy: -226.019 Base-Backbone interact. energy: -0.967 local terms energy: -257.000622 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -65.150 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -756.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.510088 (E_RNA) where: Base-Base interactions energy: -490.248 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.193 local terms energy: -266.068785 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -68.544 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -716.417881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.417881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.417881 (E_RNA) where: Base-Base interactions energy: -494.014 where: short stacking energy: -195.174 Base-Backbone interact. energy: -0.255 local terms energy: -222.148752 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -577.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062715 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -168.280 Base-Backbone interact. energy: 1.738 local terms energy: -214.496920 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -389.628926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628926 (E_RNA) where: Base-Base interactions energy: -206.497 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.551 local terms energy: -182.580587 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -230.350200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.350200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.350200 (E_RNA) where: Base-Base interactions energy: -79.928 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.697 local terms energy: -149.725041 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -224.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.405089 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -63.452 Base-Backbone interact. energy: -1.309 local terms energy: -155.034437 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: 8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -900.205973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.205973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.205973 (E_RNA) where: Base-Base interactions energy: -619.749 where: short stacking energy: -256.378 Base-Backbone interact. energy: 1.708 local terms energy: -282.165218 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -870.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.391264 (E_RNA) where: Base-Base interactions energy: -592.105 where: short stacking energy: -251.438 Base-Backbone interact. energy: -0.626 local terms energy: -277.660565 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -82.759 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -848.954040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.954040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.954040 (E_RNA) where: Base-Base interactions energy: -582.498 where: short stacking energy: -251.804 Base-Backbone interact. energy: 0.015 local terms energy: -266.470942 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -76.675 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -787.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.896329 (E_RNA) where: Base-Base interactions energy: -536.958 where: short stacking energy: -236.888 Base-Backbone interact. energy: -1.306 local terms energy: -249.631913 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -69.437 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -749.460785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.460785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.460785 (E_RNA) where: Base-Base interactions energy: -516.709 where: short stacking energy: -228.219 Base-Backbone interact. energy: -0.395 local terms energy: -232.356810 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -70.207 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -707.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.673470 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -201.885 Base-Backbone interact. energy: 0.966 local terms energy: -223.133046 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -58.792 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -599.098373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098373 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.485 local terms energy: -219.385622 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -49.070 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -393.149357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.149357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149357 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.029 local terms energy: -177.269623 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -239.137545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.137545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.137545 (E_RNA) where: Base-Base interactions energy: -87.943 where: short stacking energy: -50.346 Base-Backbone interact. energy: -0.286 local terms energy: -150.907916 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 0.229 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -222.254714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.254714 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -38.524 Base-Backbone interact. energy: -0.775 local terms energy: -156.661298 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: 6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -910.762946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.762946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.762946 (E_RNA) where: Base-Base interactions energy: -625.467 where: short stacking energy: -254.604 Base-Backbone interact. energy: -0.324 local terms energy: -284.971972 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -83.176 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -875.884424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.884424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.884424 (E_RNA) where: Base-Base interactions energy: -607.027 where: short stacking energy: -265.018 Base-Backbone interact. energy: -1.865 local terms energy: -266.992795 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -81.985 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -845.388798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.388798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.388798 (E_RNA) where: Base-Base interactions energy: -598.530 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.774 local terms energy: -245.085067 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -71.399 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: 342 Temperature: 1.050000 Total energy: -788.687005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.687005 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -233.317 Base-Backbone interact. energy: 0.208 local terms energy: -234.714068 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -733.584030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.584030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.584030 (E_RNA) where: Base-Base interactions energy: -517.432 where: short stacking energy: -217.000 Base-Backbone interact. energy: -0.667 local terms energy: -215.484294 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -57.335 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -714.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.698102 (E_RNA) where: Base-Base interactions energy: -472.673 where: short stacking energy: -202.751 Base-Backbone interact. energy: -0.211 local terms energy: -241.814000 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -614.579804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.579804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579804 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.847 local terms energy: -218.546871 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -48.268 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -404.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.869208 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -116.247 Base-Backbone interact. energy: 0.088 local terms energy: -178.135219 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -235.875302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.875302 (E_RNA) where: Base-Base interactions energy: -94.375 where: short stacking energy: -77.336 Base-Backbone interact. energy: 2.753 local terms energy: -144.253459 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -224.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.290030 (E_RNA) where: Base-Base interactions energy: -79.021 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.497 local terms energy: -144.772316 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: 7.246 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -889.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.114501 (E_RNA) where: Base-Base interactions energy: -611.359 where: short stacking energy: -258.736 Base-Backbone interact. energy: -0.598 local terms energy: -277.156918 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -84.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -869.068547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.068547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.068547 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -255.508 Base-Backbone interact. energy: -0.374 local terms energy: -274.012741 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -78.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -819.454592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.454592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.454592 (E_RNA) where: Base-Base interactions energy: -571.724 where: short stacking energy: -227.675 Base-Backbone interact. energy: 2.786 local terms energy: -250.516730 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -37.067 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -761.470148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.470148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.470148 (E_RNA) where: Base-Base interactions energy: -516.332 where: short stacking energy: -223.460 Base-Backbone interact. energy: -0.672 local terms energy: -244.466476 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -758.673727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.673727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.673727 (E_RNA) where: Base-Base interactions energy: -514.739 where: short stacking energy: -221.016 Base-Backbone interact. energy: -1.201 local terms energy: -242.734073 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -68.508 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -694.928555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.928555 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -207.482 Base-Backbone interact. energy: -0.403 local terms energy: -233.478977 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -60.748 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: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -641.041062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.041062 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.762 local terms energy: -231.508536 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -368.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635751 (E_RNA) where: Base-Base interactions energy: -201.107 where: short stacking energy: -125.174 Base-Backbone interact. energy: 8.775 local terms energy: -176.304191 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -25.168 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: 343 Temperature: 1.300000 Total energy: -227.241876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.241876 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -70.912 Base-Backbone interact. energy: 1.483 local terms energy: -149.737235 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -239.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.872293 (E_RNA) where: Base-Base interactions energy: -94.542 where: short stacking energy: -61.334 Base-Backbone interact. energy: 3.842 local terms energy: -149.172341 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: 0.460 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: 344 Temperature: 0.900000 Total energy: -899.948006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.948006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.948006 (E_RNA) where: Base-Base interactions energy: -620.877 where: short stacking energy: -262.762 Base-Backbone interact. energy: 0.343 local terms energy: -279.414039 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -81.634 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -886.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.785785 (E_RNA) where: Base-Base interactions energy: -616.549 where: short stacking energy: -257.715 Base-Backbone interact. energy: -0.128 local terms energy: -270.108373 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -77.742 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -845.257289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.257289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.257289 (E_RNA) where: Base-Base interactions energy: -589.306 where: short stacking energy: -250.671 Base-Backbone interact. energy: 1.236 local terms energy: -257.187491 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -78.767 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -758.840783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.840783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.840783 (E_RNA) where: Base-Base interactions energy: -510.209 where: short stacking energy: -234.162 Base-Backbone interact. energy: -1.043 local terms energy: -247.589424 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -769.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.878802 (E_RNA) where: Base-Base interactions energy: -523.572 where: short stacking energy: -227.689 Base-Backbone interact. energy: 1.251 local terms energy: -247.558217 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -72.024 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -684.746121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.746121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.746121 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -202.990 Base-Backbone interact. energy: -1.015 local terms energy: -237.046632 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -57.226 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -597.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219193 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -157.319 Base-Backbone interact. energy: -2.368 local terms energy: -214.525917 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -360.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579102 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -107.514 Base-Backbone interact. energy: -1.238 local terms energy: -186.212178 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -18.228 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -248.661482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.661482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.661482 (E_RNA) where: Base-Base interactions energy: -99.025 where: short stacking energy: -77.268 Base-Backbone interact. energy: -1.462 local terms energy: -148.173931 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -202.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642564 (E_RNA) where: Base-Base interactions energy: -72.669 where: short stacking energy: -47.101 Base-Backbone interact. energy: 0.426 local terms energy: -130.399375 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: 9.937 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -905.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.044310 (E_RNA) where: Base-Base interactions energy: -617.532 where: short stacking energy: -255.611 Base-Backbone interact. energy: -0.040 local terms energy: -287.472880 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -88.688 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -888.854336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.854336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.854336 (E_RNA) where: Base-Base interactions energy: -607.375 where: short stacking energy: -252.550 Base-Backbone interact. energy: 0.510 local terms energy: -281.989243 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -81.491 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -851.914813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.914813 (E_RNA) where: Base-Base interactions energy: -583.711 where: short stacking energy: -238.837 Base-Backbone interact. energy: -0.721 local terms energy: -267.482665 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -786.321996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.321996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.321996 (E_RNA) where: Base-Base interactions energy: -533.951 where: short stacking energy: -228.130 Base-Backbone interact. energy: 0.592 local terms energy: -252.963517 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -754.748735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.748735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.748735 (E_RNA) where: Base-Base interactions energy: -506.026 where: short stacking energy: -207.962 Base-Backbone interact. energy: -1.264 local terms energy: -247.458285 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -65.128 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: 345 Temperature: 1.150000 Total energy: -688.983837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.983837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.983837 (E_RNA) where: Base-Base interactions energy: -459.532 where: short stacking energy: -200.485 Base-Backbone interact. energy: -0.204 local terms energy: -229.247350 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -62.597 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -585.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031950 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.310 local terms energy: -213.639973 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -46.747 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -377.677212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.677212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677212 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -93.058 Base-Backbone interact. energy: 1.162 local terms energy: -177.391157 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -13.614 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -260.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.010775 (E_RNA) where: Base-Base interactions energy: -95.362 where: short stacking energy: -66.314 Base-Backbone interact. energy: -1.512 local terms energy: -163.136561 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: 5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -190.531910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.531910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.531910 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -49.007 Base-Backbone interact. energy: 1.305 local terms energy: -134.840118 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: 5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -883.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.327318 (E_RNA) where: Base-Base interactions energy: -613.863 where: short stacking energy: -255.252 Base-Backbone interact. energy: 0.828 local terms energy: -270.291915 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -81.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -882.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.344488 (E_RNA) where: Base-Base interactions energy: -599.550 where: short stacking energy: -250.054 Base-Backbone interact. energy: -0.091 local terms energy: -282.702931 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -78.706 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -851.055505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.055505 (E_RNA) where: Base-Base interactions energy: -591.868 where: short stacking energy: -254.988 Base-Backbone interact. energy: -1.481 local terms energy: -257.705869 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -76.981 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -786.354445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.354445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.354445 (E_RNA) where: Base-Base interactions energy: -523.691 where: short stacking energy: -221.413 Base-Backbone interact. energy: -0.041 local terms energy: -262.622292 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -71.583 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -758.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.991595 (E_RNA) where: Base-Base interactions energy: -504.989 where: short stacking energy: -223.029 Base-Backbone interact. energy: -0.800 local terms energy: -253.202015 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -68.522 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -701.299259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.299259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.299259 (E_RNA) where: Base-Base interactions energy: -470.087 where: short stacking energy: -212.403 Base-Backbone interact. energy: 0.276 local terms energy: -231.488805 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -66.881 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -591.069417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.069417 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -160.704 Base-Backbone interact. energy: 1.457 local terms energy: -198.139431 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -38.476 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -337.858670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.858670 (E_RNA) where: Base-Base interactions energy: -181.545 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.424 local terms energy: -155.889857 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -237.772839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.772839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.772839 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.296 local terms energy: -135.136512 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -2.257 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: 346 Temperature: 1.350000 Total energy: -207.034174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.034174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.034174 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -63.999 Base-Backbone interact. energy: -1.455 local terms energy: -138.019535 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: 6.101 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -888.160334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.160334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.160334 (E_RNA) where: Base-Base interactions energy: -614.035 where: short stacking energy: -270.695 Base-Backbone interact. energy: 0.060 local terms energy: -274.185240 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -31.642 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: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -874.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.480098 (E_RNA) where: Base-Base interactions energy: -603.182 where: short stacking energy: -237.681 Base-Backbone interact. energy: -1.422 local terms energy: -269.876104 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -38.688 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -828.708652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.708652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.708652 (E_RNA) where: Base-Base interactions energy: -582.431 where: short stacking energy: -252.880 Base-Backbone interact. energy: -1.001 local terms energy: -245.277503 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -789.402599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.402599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.402599 (E_RNA) where: Base-Base interactions energy: -533.843 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.910 local terms energy: -254.649735 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -69.720 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -716.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.386945 (E_RNA) where: Base-Base interactions energy: -477.723 where: short stacking energy: -212.350 Base-Backbone interact. energy: -1.414 local terms energy: -237.250399 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -681.084437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.084437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.084437 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -191.717 Base-Backbone interact. energy: -1.071 local terms energy: -238.653426 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -60.352 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: 347 Temperature: 1.200000 Total energy: -610.426430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426430 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -192.114 Base-Backbone interact. energy: -0.183 local terms energy: -211.205602 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -353.655910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.655910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.655910 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -119.141 Base-Backbone interact. energy: -1.752 local terms energy: -165.502131 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -236.175769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175769 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.686 local terms energy: -139.426064 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -224.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.790038 (E_RNA) where: Base-Base interactions energy: -81.063 where: short stacking energy: -73.539 Base-Backbone interact. energy: 0.953 local terms energy: -144.680520 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -898.744545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.744545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.744545 (E_RNA) where: Base-Base interactions energy: -617.760 where: short stacking energy: -261.092 Base-Backbone interact. energy: -1.548 local terms energy: -279.436854 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -78.377 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -885.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.885938 (E_RNA) where: Base-Base interactions energy: -608.192 where: short stacking energy: -259.718 Base-Backbone interact. energy: 0.024 local terms energy: -277.717338 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -82.100 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -851.500785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.500785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.500785 (E_RNA) where: Base-Base interactions energy: -602.668 where: short stacking energy: -244.432 Base-Backbone interact. energy: -0.374 local terms energy: -248.459482 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -81.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -787.980535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.980535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.980535 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -239.225 Base-Backbone interact. energy: -1.142 local terms energy: -244.317568 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -63.590 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -746.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.761580 (E_RNA) where: Base-Base interactions energy: -508.635 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.388 local terms energy: -237.738491 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -35.295 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -677.852348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.852348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.852348 (E_RNA) where: Base-Base interactions energy: -456.493 where: short stacking energy: -196.167 Base-Backbone interact. energy: -0.303 local terms energy: -221.056237 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -57.916 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -613.780678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.780678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780678 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.375 local terms energy: -212.269531 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -47.322 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -339.896454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.896454 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.671 local terms energy: -170.325573 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -260.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.287520 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.365 local terms energy: -158.672682 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -7.829 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -243.757412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.757412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.757412 (E_RNA) where: Base-Base interactions energy: -108.260 where: short stacking energy: -76.117 Base-Backbone interact. energy: -0.751 local terms energy: -134.746642 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: 1.168 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -877.524049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.524049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.524049 (E_RNA) where: Base-Base interactions energy: -596.142 where: short stacking energy: -243.213 Base-Backbone interact. energy: -0.136 local terms energy: -281.245594 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -79.422 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -875.226033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.226033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.226033 (E_RNA) where: Base-Base interactions energy: -605.260 where: short stacking energy: -246.082 Base-Backbone interact. energy: -0.470 local terms energy: -269.495451 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -82.701 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -845.889040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.889040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.889040 (E_RNA) where: Base-Base interactions energy: -593.407 where: short stacking energy: -240.332 Base-Backbone interact. energy: -0.694 local terms energy: -251.787474 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -31.204 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -780.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.827168 (E_RNA) where: Base-Base interactions energy: -537.710 where: short stacking energy: -239.508 Base-Backbone interact. energy: -0.549 local terms energy: -242.568406 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -70.022 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -737.808501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.808501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.808501 (E_RNA) where: Base-Base interactions energy: -508.837 where: short stacking energy: -209.213 Base-Backbone interact. energy: -1.508 local terms energy: -227.464026 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -61.586 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -687.898729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.898729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.898729 (E_RNA) where: Base-Base interactions energy: -454.874 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.376 local terms energy: -232.648733 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -589.520873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520873 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.447 local terms energy: -201.737420 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -310.913445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.913445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.913445 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -86.806 Base-Backbone interact. energy: 1.951 local terms energy: -152.638586 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -231.904953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.904953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.904953 (E_RNA) where: Base-Base interactions energy: -75.253 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.416 local terms energy: -156.235826 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: 9.359 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -208.334429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334429 (E_RNA) where: Base-Base interactions energy: -72.038 where: short stacking energy: -57.245 Base-Backbone interact. energy: -1.078 local terms energy: -135.218354 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 12.761 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -900.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.289058 (E_RNA) where: Base-Base interactions energy: -627.036 where: short stacking energy: -262.956 Base-Backbone interact. energy: -0.921 local terms energy: -272.332373 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -866.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.313523 (E_RNA) where: Base-Base interactions energy: -594.112 where: short stacking energy: -253.580 Base-Backbone interact. energy: 0.145 local terms energy: -272.346626 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -36.777 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -848.410045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.410045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.410045 (E_RNA) where: Base-Base interactions energy: -598.173 where: short stacking energy: -250.607 Base-Backbone interact. energy: -1.197 local terms energy: -249.039958 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -76.076 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: 350 Temperature: 1.050000 Total energy: -791.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.817619 (E_RNA) where: Base-Base interactions energy: -538.714 where: short stacking energy: -232.032 Base-Backbone interact. energy: 0.358 local terms energy: -253.461294 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -64.962 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: 350 Temperature: 1.100000 Total energy: -689.296132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.296132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.296132 (E_RNA) where: Base-Base interactions energy: -476.546 where: short stacking energy: -199.918 Base-Backbone interact. energy: 0.105 local terms energy: -212.855548 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -54.553 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -717.433378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.433378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.433378 (E_RNA) where: Base-Base interactions energy: -483.295 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.076 local terms energy: -234.062955 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -64.657 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -583.029438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029438 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -158.735 Base-Backbone interact. energy: 1.578 local terms energy: -216.042238 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -323.941588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.941588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.941588 (E_RNA) where: Base-Base interactions energy: -163.224 where: short stacking energy: -78.692 Base-Backbone interact. energy: 0.698 local terms energy: -161.415914 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -3.213 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -238.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.196012 (E_RNA) where: Base-Base interactions energy: -91.110 where: short stacking energy: -68.425 Base-Backbone interact. energy: 1.903 local terms energy: -148.989855 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -213.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705885 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -80.429 Base-Backbone interact. energy: 4.875 local terms energy: -128.870132 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: 4.281 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -899.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.901303 (E_RNA) where: Base-Base interactions energy: -613.035 where: short stacking energy: -265.136 Base-Backbone interact. energy: -0.431 local terms energy: -286.434685 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -864.640254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.640254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.640254 (E_RNA) where: Base-Base interactions energy: -606.681 where: short stacking energy: -253.554 Base-Backbone interact. energy: -1.165 local terms energy: -256.794651 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -76.899 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -881.312994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.312994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.312994 (E_RNA) where: Base-Base interactions energy: -608.933 where: short stacking energy: -259.531 Base-Backbone interact. energy: 0.633 local terms energy: -273.013189 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -79.931 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -782.871235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.871235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.871235 (E_RNA) where: Base-Base interactions energy: -536.622 where: short stacking energy: -229.118 Base-Backbone interact. energy: -0.714 local terms energy: -245.534297 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -701.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.211178 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -205.460 Base-Backbone interact. energy: -0.031 local terms energy: -244.638803 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -63.197 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -734.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.381366 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -206.417 Base-Backbone interact. energy: -0.578 local terms energy: -226.426970 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -63.310 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -625.409035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.409035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.409035 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -184.225 Base-Backbone interact. energy: -1.002 local terms energy: -220.573808 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -58.872 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: 351 Temperature: 1.250000 Total energy: -338.543927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.543927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543927 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.705 local terms energy: -178.477168 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -9.957 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -294.889633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.889633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.889633 (E_RNA) where: Base-Base interactions energy: -154.714 where: short stacking energy: -81.387 Base-Backbone interact. energy: 1.680 local terms energy: -141.855780 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -28.466 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -221.881742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.881742 (E_RNA) where: Base-Base interactions energy: -69.134 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.840 local terms energy: -151.908002 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -8.626 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -904.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.331565 (E_RNA) where: Base-Base interactions energy: -614.950 where: short stacking energy: -266.248 Base-Backbone interact. energy: -1.065 local terms energy: -288.316953 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -872.887979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.887979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.887979 (E_RNA) where: Base-Base interactions energy: -603.023 where: short stacking energy: -248.171 Base-Backbone interact. energy: -0.791 local terms energy: -269.073989 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -77.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -874.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.147031 (E_RNA) where: Base-Base interactions energy: -600.868 where: short stacking energy: -249.378 Base-Backbone interact. energy: -0.705 local terms energy: -272.573890 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -81.569 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -789.565888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.565888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.565888 (E_RNA) where: Base-Base interactions energy: -540.474 where: short stacking energy: -232.238 Base-Backbone interact. energy: -1.140 local terms energy: -247.951576 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -75.005 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -750.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.108348 (E_RNA) where: Base-Base interactions energy: -511.318 where: short stacking energy: -225.768 Base-Backbone interact. energy: -2.352 local terms energy: -236.438671 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -688.729715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.729715 (E_RNA) where: Base-Base interactions energy: -460.097 where: short stacking energy: -206.284 Base-Backbone interact. energy: -1.210 local terms energy: -227.422950 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -57.783 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -585.289796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289796 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.189 local terms energy: -188.098726 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -33.858 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -332.872835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.872835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.872835 (E_RNA) where: Base-Base interactions energy: -159.335 where: short stacking energy: -95.680 Base-Backbone interact. energy: 0.343 local terms energy: -173.880758 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -6.674 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -326.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265329 (E_RNA) where: Base-Base interactions energy: -161.893 where: short stacking energy: -85.691 Base-Backbone interact. energy: 1.709 local terms energy: -166.081123 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -239.413828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.413828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413828 (E_RNA) where: Base-Base interactions energy: -103.671 where: short stacking energy: -57.095 Base-Backbone interact. energy: 1.420 local terms energy: -137.162312 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: 0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -896.027621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.027621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.027621 (E_RNA) where: Base-Base interactions energy: -610.029 where: short stacking energy: -258.582 Base-Backbone interact. energy: -0.805 local terms energy: -285.193484 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -82.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -885.543283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.543283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.543283 (E_RNA) where: Base-Base interactions energy: -613.031 where: short stacking energy: -258.919 Base-Backbone interact. energy: -0.018 local terms energy: -272.494473 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -87.742 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -867.736562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.736562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.736562 (E_RNA) where: Base-Base interactions energy: -612.630 where: short stacking energy: -252.425 Base-Backbone interact. energy: -0.771 local terms energy: -254.336189 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -38.317 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -788.056264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.056264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.056264 (E_RNA) where: Base-Base interactions energy: -533.536 where: short stacking energy: -230.227 Base-Backbone interact. energy: -0.657 local terms energy: -253.863580 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -742.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.763487 (E_RNA) where: Base-Base interactions energy: -507.578 where: short stacking energy: -210.564 Base-Backbone interact. energy: -1.118 local terms energy: -234.067602 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -692.902225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.902225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.902225 (E_RNA) where: Base-Base interactions energy: -461.081 where: short stacking energy: -196.631 Base-Backbone interact. energy: 0.893 local terms energy: -232.714195 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -553.831057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831057 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -155.981 Base-Backbone interact. energy: 3.670 local terms energy: -202.151266 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -35.097 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -339.250700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.250700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.250700 (E_RNA) where: Base-Base interactions energy: -161.567 where: short stacking energy: -92.848 Base-Backbone interact. energy: -2.384 local terms energy: -175.300298 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -12.375 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -304.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134508 (E_RNA) where: Base-Base interactions energy: -167.658 where: short stacking energy: -88.717 Base-Backbone interact. energy: 6.125 local terms energy: -142.601318 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -10.714 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: 353 Temperature: 1.350000 Total energy: -248.354129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.354129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354129 (E_RNA) where: Base-Base interactions energy: -103.069 where: short stacking energy: -58.788 Base-Backbone interact. energy: 0.099 local terms energy: -145.384654 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -894.144447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.144447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.144447 (E_RNA) where: Base-Base interactions energy: -618.145 where: short stacking energy: -261.736 Base-Backbone interact. energy: -0.849 local terms energy: -275.150566 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -80.891 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: 354 Temperature: 0.950000 Total energy: -895.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.479884 (E_RNA) where: Base-Base interactions energy: -617.570 where: short stacking energy: -258.114 Base-Backbone interact. energy: -0.169 local terms energy: -277.740809 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -81.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -824.739432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.739432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.739432 (E_RNA) where: Base-Base interactions energy: -572.755 where: short stacking energy: -233.394 Base-Backbone interact. energy: 2.160 local terms energy: -254.144368 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -78.820 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -763.718288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.718288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.718288 (E_RNA) where: Base-Base interactions energy: -526.508 where: short stacking energy: -221.413 Base-Backbone interact. energy: -0.290 local terms energy: -236.921078 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -56.122 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -759.533367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.533367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.533367 (E_RNA) where: Base-Base interactions energy: -516.262 where: short stacking energy: -219.352 Base-Backbone interact. energy: 4.877 local terms energy: -248.148287 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -691.972787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.972787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.972787 (E_RNA) where: Base-Base interactions energy: -462.529 where: short stacking energy: -220.176 Base-Backbone interact. energy: -0.655 local terms energy: -228.788714 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -66.921 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -544.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.083538 (E_RNA) where: Base-Base interactions energy: -354.409 where: short stacking energy: -167.518 Base-Backbone interact. energy: 0.131 local terms energy: -189.805512 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -36.778 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -354.582056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.582056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.582056 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -100.375 Base-Backbone interact. energy: -1.812 local terms energy: -168.410730 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -13.389 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -224.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.087849 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -64.113 Base-Backbone interact. energy: 0.890 local terms energy: -156.215631 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -0.979 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -313.974713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.974713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.974713 (E_RNA) where: Base-Base interactions energy: -167.450 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.741 local terms energy: -145.783933 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -7.326 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -913.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.915443 (E_RNA) where: Base-Base interactions energy: -640.673 where: short stacking energy: -244.138 Base-Backbone interact. energy: -0.263 local terms energy: -272.979241 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -77.971 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -904.629685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.629685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.629685 (E_RNA) where: Base-Base interactions energy: -618.508 where: short stacking energy: -255.677 Base-Backbone interact. energy: -0.550 local terms energy: -285.571026 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -85.669 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -850.976964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.976964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.976964 (E_RNA) where: Base-Base interactions energy: -589.919 where: short stacking energy: -250.833 Base-Backbone interact. energy: -1.167 local terms energy: -259.890115 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -80.694 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -786.845055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.845055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.845055 (E_RNA) where: Base-Base interactions energy: -533.412 where: short stacking energy: -220.329 Base-Backbone interact. energy: 1.338 local terms energy: -254.771734 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -71.183 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -738.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.395619 (E_RNA) where: Base-Base interactions energy: -501.000 where: short stacking energy: -215.035 Base-Backbone interact. energy: -2.292 local terms energy: -235.103099 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -659.974038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.974038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.974038 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -196.418 Base-Backbone interact. energy: -0.815 local terms energy: -221.890753 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -54.680 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -577.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435754 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.604 local terms energy: -210.461180 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -34.968 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -365.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921624 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -95.637 Base-Backbone interact. energy: -1.751 local terms energy: -162.674556 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -14.215 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -227.277828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.277828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.277828 (E_RNA) where: Base-Base interactions energy: -78.807 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.433 local terms energy: -148.037195 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -0.739 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -331.954883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.954883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.954883 (E_RNA) where: Base-Base interactions energy: -182.683 where: short stacking energy: -83.673 Base-Backbone interact. energy: 0.926 local terms energy: -150.197861 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -15.588 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -907.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.702249 (E_RNA) where: Base-Base interactions energy: -624.933 where: short stacking energy: -253.424 Base-Backbone interact. energy: -0.154 local terms energy: -282.615096 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -870.820403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.820403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.820403 (E_RNA) where: Base-Base interactions energy: -598.378 where: short stacking energy: -251.466 Base-Backbone interact. energy: -0.379 local terms energy: -272.063395 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -76.936 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -853.705224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.705224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.705224 (E_RNA) where: Base-Base interactions energy: -573.636 where: short stacking energy: -246.830 Base-Backbone interact. energy: -0.744 local terms energy: -279.325407 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -78.405 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: 356 Temperature: 1.050000 Total energy: -786.741785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.741785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.741785 (E_RNA) where: Base-Base interactions energy: -532.105 where: short stacking energy: -226.207 Base-Backbone interact. energy: -1.326 local terms energy: -253.311209 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -66.644 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: 356 Temperature: 1.100000 Total energy: -750.785999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.785999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.785999 (E_RNA) where: Base-Base interactions energy: -492.819 where: short stacking energy: -209.028 Base-Backbone interact. energy: -0.549 local terms energy: -257.417753 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -58.099 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -628.124826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.124826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.124826 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.072 local terms energy: -221.938925 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -31.636 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -586.025922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.025922 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.707 local terms energy: -205.058017 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -39.730 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -354.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.085489 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.760 local terms energy: -171.551464 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -35.977 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -289.759670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.759670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759670 (E_RNA) where: Base-Base interactions energy: -139.709 where: short stacking energy: -80.410 Base-Backbone interact. energy: -1.624 local terms energy: -148.426708 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -207.928342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.928342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.928342 (E_RNA) where: Base-Base interactions energy: -60.395 where: short stacking energy: -53.086 Base-Backbone interact. energy: -1.265 local terms energy: -146.268594 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.308 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -890.696002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.696002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.696002 (E_RNA) where: Base-Base interactions energy: -635.157 where: short stacking energy: -267.538 Base-Backbone interact. energy: 4.128 local terms energy: -259.666535 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -77.935 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -877.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.975223 (E_RNA) where: Base-Base interactions energy: -617.743 where: short stacking energy: -244.264 Base-Backbone interact. energy: -1.595 local terms energy: -258.637291 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -73.807 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -839.424826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.424826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.424826 (E_RNA) where: Base-Base interactions energy: -574.050 where: short stacking energy: -248.982 Base-Backbone interact. energy: -0.560 local terms energy: -264.814565 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -772.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.694838 (E_RNA) where: Base-Base interactions energy: -517.935 where: short stacking energy: -224.039 Base-Backbone interact. energy: -1.120 local terms energy: -253.639961 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -67.793 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -743.694078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.694078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.694078 (E_RNA) where: Base-Base interactions energy: -504.322 where: short stacking energy: -214.334 Base-Backbone interact. energy: 1.091 local terms energy: -240.462812 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -618.575224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575224 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.663 local terms energy: -216.332382 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -46.690 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -624.272455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272455 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -177.445 Base-Backbone interact. energy: 1.757 local terms energy: -214.715194 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -55.315 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -364.644985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644985 (E_RNA) where: Base-Base interactions energy: -195.699 where: short stacking energy: -95.553 Base-Backbone interact. energy: -1.188 local terms energy: -167.758019 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -10.840 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -310.816677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.816677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816677 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -89.126 Base-Backbone interact. energy: -1.196 local terms energy: -156.840736 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -5.202 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -228.765554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765554 (E_RNA) where: Base-Base interactions energy: -95.295 where: short stacking energy: -75.481 Base-Backbone interact. energy: 6.908 local terms energy: -140.377975 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -894.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.303140 (E_RNA) where: Base-Base interactions energy: -614.410 where: short stacking energy: -254.110 Base-Backbone interact. energy: -0.229 local terms energy: -279.664722 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -865.505200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.505200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.505200 (E_RNA) where: Base-Base interactions energy: -595.629 where: short stacking energy: -257.701 Base-Backbone interact. energy: 0.031 local terms energy: -269.907112 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -79.161 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -858.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.273527 (E_RNA) where: Base-Base interactions energy: -585.042 where: short stacking energy: -243.079 Base-Backbone interact. energy: -0.416 local terms energy: -272.814949 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -773.251378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.251378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.251378 (E_RNA) where: Base-Base interactions energy: -527.282 where: short stacking energy: -230.632 Base-Backbone interact. energy: -1.170 local terms energy: -244.799303 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -755.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.359958 (E_RNA) where: Base-Base interactions energy: -494.720 where: short stacking energy: -218.999 Base-Backbone interact. energy: -1.542 local terms energy: -259.097728 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -647.203171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.203171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.203171 (E_RNA) where: Base-Base interactions energy: -452.268 where: short stacking energy: -190.438 Base-Backbone interact. energy: -0.434 local terms energy: -194.500539 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -625.720971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.720971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.720971 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.349 local terms energy: -219.915839 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -49.795 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -347.004667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.004667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.004667 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.582 local terms energy: -137.797158 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -13.992 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: 358 Temperature: 1.300000 Total energy: -353.520916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.520916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.520916 (E_RNA) where: Base-Base interactions energy: -209.584 where: short stacking energy: -116.881 Base-Backbone interact. energy: -1.161 local terms energy: -142.776347 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -12.376 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: 358 Temperature: 1.350000 Total energy: -221.872331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.872331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.872331 (E_RNA) where: Base-Base interactions energy: -73.791 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.987 local terms energy: -147.094447 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -888.416111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.416111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.416111 (E_RNA) where: Base-Base interactions energy: -620.313 where: short stacking energy: -252.468 Base-Backbone interact. energy: 0.100 local terms energy: -268.202888 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -78.703 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -863.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.369253 (E_RNA) where: Base-Base interactions energy: -606.957 where: short stacking energy: -261.693 Base-Backbone interact. energy: -0.197 local terms energy: -256.215196 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -865.128915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.128915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.128915 (E_RNA) where: Base-Base interactions energy: -597.311 where: short stacking energy: -242.946 Base-Backbone interact. energy: 0.732 local terms energy: -268.550201 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -78.329 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: 359 Temperature: 1.050000 Total energy: -783.716215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.716215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.716215 (E_RNA) where: Base-Base interactions energy: -546.535 where: short stacking energy: -234.161 Base-Backbone interact. energy: -0.478 local terms energy: -236.703195 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -780.131587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.131587 (E_RNA) where: Base-Base interactions energy: -523.388 where: short stacking energy: -227.628 Base-Backbone interact. energy: -0.179 local terms energy: -256.564007 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -668.948908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.948908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.948908 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -200.530 Base-Backbone interact. energy: -1.603 local terms energy: -219.617601 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -55.017 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -638.702130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.702130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.702130 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -193.165 Base-Backbone interact. energy: 2.832 local terms energy: -207.828528 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -372.143500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.143500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143500 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -119.208 Base-Backbone interact. energy: 0.274 local terms energy: -154.414040 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -21.922 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -310.480096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.480096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.480096 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -92.672 Base-Backbone interact. energy: 1.561 local terms energy: -149.627055 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: 6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -216.419399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.419399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419399 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -39.485 Base-Backbone interact. energy: -1.802 local terms energy: -141.176496 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: 8.232 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -898.697719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.697719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.697719 (E_RNA) where: Base-Base interactions energy: -621.388 where: short stacking energy: -259.421 Base-Backbone interact. energy: -1.542 local terms energy: -275.767428 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -78.738 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -881.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.371926 (E_RNA) where: Base-Base interactions energy: -614.189 where: short stacking energy: -260.144 Base-Backbone interact. energy: 0.040 local terms energy: -267.223365 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -80.438 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: 360 Temperature: 1.000000 Total energy: -852.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.694677 (E_RNA) where: Base-Base interactions energy: -576.002 where: short stacking energy: -236.388 Base-Backbone interact. energy: -1.120 local terms energy: -275.572284 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -76.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -782.920464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.920464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.920464 (E_RNA) where: Base-Base interactions energy: -547.683 where: short stacking energy: -226.822 Base-Backbone interact. energy: 0.780 local terms energy: -236.016749 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -69.907 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -771.499632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.499632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.499632 (E_RNA) where: Base-Base interactions energy: -527.594 where: short stacking energy: -221.844 Base-Backbone interact. energy: -0.471 local terms energy: -243.433936 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -67.013 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -681.799917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.799917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.799917 (E_RNA) where: Base-Base interactions energy: -458.427 where: short stacking energy: -200.793 Base-Backbone interact. energy: -0.837 local terms energy: -222.536297 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -633.126740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.126740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.126740 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -181.636 Base-Backbone interact. energy: 2.388 local terms energy: -209.032344 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -59.748 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: 360 Temperature: 1.250000 Total energy: -375.837565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.837565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.837565 (E_RNA) where: Base-Base interactions energy: -190.174 where: short stacking energy: -94.600 Base-Backbone interact. energy: -4.344 local terms energy: -181.319720 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -229.153406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153406 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -51.484 Base-Backbone interact. energy: -0.962 local terms energy: -157.448640 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: 7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -300.229512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.229512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.229512 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -89.358 Base-Backbone interact. energy: 1.036 local terms energy: -146.543126 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -10.940 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -877.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.502660 (E_RNA) where: Base-Base interactions energy: -605.091 where: short stacking energy: -225.670 Base-Backbone interact. energy: -0.041 local terms energy: -272.370372 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -870.528229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.528229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.528229 (E_RNA) where: Base-Base interactions energy: -605.310 where: short stacking energy: -245.370 Base-Backbone interact. energy: 2.060 local terms energy: -267.278318 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -850.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.769674 (E_RNA) where: Base-Base interactions energy: -598.414 where: short stacking energy: -246.856 Base-Backbone interact. energy: 1.492 local terms energy: -253.847474 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -78.445 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -787.374866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.374866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.374866 (E_RNA) where: Base-Base interactions energy: -544.677 where: short stacking energy: -236.405 Base-Backbone interact. energy: -0.664 local terms energy: -242.034074 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -70.771 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: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -764.904824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.904824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.904824 (E_RNA) where: Base-Base interactions energy: -522.583 where: short stacking energy: -239.092 Base-Backbone interact. energy: 2.537 local terms energy: -244.859233 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -704.240504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.240504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.240504 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -202.464 Base-Backbone interact. energy: 1.068 local terms energy: -246.446899 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -672.368838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.368838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.368838 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -181.001 Base-Backbone interact. energy: -0.819 local terms energy: -221.201791 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -419.405747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.405747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.405747 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -109.166 Base-Backbone interact. energy: -1.852 local terms energy: -175.302271 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -250.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564250 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.483 local terms energy: -139.571626 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -311.966685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.966685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.966685 (E_RNA) where: Base-Base interactions energy: -154.290 where: short stacking energy: -89.247 Base-Backbone interact. energy: 0.906 local terms energy: -158.582747 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -25.700 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -893.420543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.420543 (E_RNA) where: Base-Base interactions energy: -604.860 where: short stacking energy: -264.904 Base-Backbone interact. energy: -0.165 local terms energy: -288.396113 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -82.590 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -866.934200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.934200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.934200 (E_RNA) where: Base-Base interactions energy: -580.349 where: short stacking energy: -239.978 Base-Backbone interact. energy: -1.177 local terms energy: -285.407795 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -81.983 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: 362 Temperature: 1.000000 Total energy: -851.135923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.135923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.135923 (E_RNA) where: Base-Base interactions energy: -591.940 where: short stacking energy: -233.065 Base-Backbone interact. energy: -0.165 local terms energy: -259.030513 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -788.418449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.418449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.418449 (E_RNA) where: Base-Base interactions energy: -542.469 where: short stacking energy: -209.450 Base-Backbone interact. energy: -0.232 local terms energy: -245.717569 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -61.139 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -755.837525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.837525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.837525 (E_RNA) where: Base-Base interactions energy: -508.938 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.464 local terms energy: -246.435071 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -67.971 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -659.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056567 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.194 local terms energy: -213.290134 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -55.508 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -648.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.235463 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.221 local terms energy: -218.546779 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -320.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.740471 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -83.343 Base-Backbone interact. energy: 0.170 local terms energy: -158.238564 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -303.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766662 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -67.166 Base-Backbone interact. energy: 3.142 local terms energy: -152.598802 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -4.009 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -220.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395699 (E_RNA) where: Base-Base interactions energy: -83.002 where: short stacking energy: -47.543 Base-Backbone interact. energy: 0.400 local terms energy: -137.793391 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: 9.342 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -893.987607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.987607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.987607 (E_RNA) where: Base-Base interactions energy: -609.316 where: short stacking energy: -254.529 Base-Backbone interact. energy: -1.006 local terms energy: -283.665620 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -869.313285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.313285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.313285 (E_RNA) where: Base-Base interactions energy: -606.049 where: short stacking energy: -257.929 Base-Backbone interact. energy: -0.529 local terms energy: -262.735009 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -43.527 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: 363 Temperature: 1.000000 Total energy: -873.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.976572 (E_RNA) where: Base-Base interactions energy: -593.578 where: short stacking energy: -241.836 Base-Backbone interact. energy: -0.321 local terms energy: -280.076719 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -76.566 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -775.049328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.049328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.049328 (E_RNA) where: Base-Base interactions energy: -534.871 where: short stacking energy: -226.214 Base-Backbone interact. energy: 0.804 local terms energy: -240.982219 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -751.572650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.572650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.572650 (E_RNA) where: Base-Base interactions energy: -516.747 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.742 local terms energy: -234.083003 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -64.898 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -667.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171767 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -174.622 Base-Backbone interact. energy: 1.159 local terms energy: -231.470990 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -43.073 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -614.666707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.666707 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -186.122 Base-Backbone interact. energy: -0.302 local terms energy: -203.164682 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -53.142 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -377.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.427957 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.950 local terms energy: -171.012144 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -21.697 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: 363 Temperature: 1.300000 Total energy: -338.997913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.997913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997913 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.290 local terms energy: -157.555085 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -222.889866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.889866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889866 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.962 local terms energy: -142.494066 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -897.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.125815 (E_RNA) where: Base-Base interactions energy: -622.806 where: short stacking energy: -254.484 Base-Backbone interact. energy: 0.457 local terms energy: -274.776266 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -42.146 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -861.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.924744 (E_RNA) where: Base-Base interactions energy: -606.306 where: short stacking energy: -263.002 Base-Backbone interact. energy: 0.815 local terms energy: -256.433905 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -80.648 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: 364 Temperature: 1.000000 Total energy: -855.543003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.543003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.543003 (E_RNA) where: Base-Base interactions energy: -594.923 where: short stacking energy: -241.362 Base-Backbone interact. energy: -0.054 local terms energy: -260.565309 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -758.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.370476 (E_RNA) where: Base-Base interactions energy: -528.821 where: short stacking energy: -217.711 Base-Backbone interact. energy: 0.342 local terms energy: -229.891619 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -754.751134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.751134 (E_RNA) where: Base-Base interactions energy: -510.196 where: short stacking energy: -214.483 Base-Backbone interact. energy: 1.340 local terms energy: -245.895210 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -63.572 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: 364 Temperature: 1.150000 Total energy: -681.220889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.220889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.220889 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -184.417 Base-Backbone interact. energy: -1.608 local terms energy: -231.834130 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -604.262044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262044 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -187.522 Base-Backbone interact. energy: -0.370 local terms energy: -218.142207 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -50.864 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -334.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477170 (E_RNA) where: Base-Base interactions energy: -170.931 where: short stacking energy: -108.216 Base-Backbone interact. energy: -2.685 local terms energy: -160.860629 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -9.316 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -312.842494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.842494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.842494 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -77.952 Base-Backbone interact. energy: -2.037 local terms energy: -159.903185 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -7.557 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: 364 Temperature: 1.350000 Total energy: -249.458702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.458702 (E_RNA) where: Base-Base interactions energy: -115.622 where: short stacking energy: -76.359 Base-Backbone interact. energy: 0.660 local terms energy: -134.497142 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: 10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -883.642441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.642441 (E_RNA) where: Base-Base interactions energy: -600.662 where: short stacking energy: -251.806 Base-Backbone interact. energy: -0.819 local terms energy: -282.161155 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -84.040 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -883.647825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.647825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.647825 (E_RNA) where: Base-Base interactions energy: -601.960 where: short stacking energy: -260.589 Base-Backbone interact. energy: -0.129 local terms energy: -281.558380 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -83.678 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -848.894096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.894096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.894096 (E_RNA) where: Base-Base interactions energy: -565.809 where: short stacking energy: -230.865 Base-Backbone interact. energy: -0.270 local terms energy: -282.815183 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -786.752773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.752773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.752773 (E_RNA) where: Base-Base interactions energy: -534.660 where: short stacking energy: -233.967 Base-Backbone interact. energy: -1.255 local terms energy: -250.838179 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -68.673 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -756.627706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.627706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.627706 (E_RNA) where: Base-Base interactions energy: -509.636 where: short stacking energy: -216.152 Base-Backbone interact. energy: -3.808 local terms energy: -243.183469 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -680.205918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.205918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.205918 (E_RNA) where: Base-Base interactions energy: -460.090 where: short stacking energy: -205.161 Base-Backbone interact. energy: -0.060 local terms energy: -220.055323 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -604.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175754 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -173.056 Base-Backbone interact. energy: 1.684 local terms energy: -198.195890 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -42.501 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -345.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.392124 (E_RNA) where: Base-Base interactions energy: -174.387 where: short stacking energy: -90.108 Base-Backbone interact. energy: 1.677 local terms energy: -172.681716 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -13.338 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -364.174282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.174282 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -98.818 Base-Backbone interact. energy: -1.276 local terms energy: -173.283346 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -221.522686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.522686 (E_RNA) where: Base-Base interactions energy: -89.109 where: short stacking energy: -61.410 Base-Backbone interact. energy: 1.547 local terms energy: -133.960304 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: 5.111 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: 366 Temperature: 0.900000 Total energy: -878.102098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.102098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.102098 (E_RNA) where: Base-Base interactions energy: -605.577 where: short stacking energy: -260.125 Base-Backbone interact. energy: -1.243 local terms energy: -271.281966 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -81.253 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -872.328110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.328110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.328110 (E_RNA) where: Base-Base interactions energy: -589.635 where: short stacking energy: -249.339 Base-Backbone interact. energy: -0.120 local terms energy: -282.573609 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -79.113 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -844.037404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.037404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.037404 (E_RNA) where: Base-Base interactions energy: -578.787 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.965 local terms energy: -264.285065 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -82.076 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: 366 Temperature: 1.050000 Total energy: -776.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.087058 (E_RNA) where: Base-Base interactions energy: -525.828 where: short stacking energy: -220.809 Base-Backbone interact. energy: -1.589 local terms energy: -248.669880 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -71.530 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -764.288777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.288777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.288777 (E_RNA) where: Base-Base interactions energy: -514.019 where: short stacking energy: -226.308 Base-Backbone interact. energy: 0.153 local terms energy: -250.422888 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -65.662 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -679.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.479902 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -191.168 Base-Backbone interact. energy: 0.877 local terms energy: -207.247222 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -47.775 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -625.388515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.388515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.388515 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -197.535 Base-Backbone interact. energy: -1.174 local terms energy: -205.742026 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -333.965083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.965083 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -89.373 Base-Backbone interact. energy: -1.073 local terms energy: -158.258047 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -348.823848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823848 (E_RNA) where: Base-Base interactions energy: -189.480 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.220 local terms energy: -159.124300 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.570 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: 366 Temperature: 1.350000 Total energy: -218.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685049 (E_RNA) where: Base-Base interactions energy: -94.091 where: short stacking energy: -70.223 Base-Backbone interact. energy: 3.351 local terms energy: -127.944569 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -0.089 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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -878.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.016232 (E_RNA) where: Base-Base interactions energy: -602.133 where: short stacking energy: -251.922 Base-Backbone interact. energy: -0.767 local terms energy: -275.116395 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -79.106 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: 367 Temperature: 0.950000 Total energy: -875.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.558131 (E_RNA) where: Base-Base interactions energy: -602.673 where: short stacking energy: -239.453 Base-Backbone interact. energy: -0.080 local terms energy: -272.804609 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -33.019 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -850.689158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.689158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.689158 (E_RNA) where: Base-Base interactions energy: -581.097 where: short stacking energy: -241.380 Base-Backbone interact. energy: -0.374 local terms energy: -269.218619 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -77.791 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -792.018287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.018287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.018287 (E_RNA) where: Base-Base interactions energy: -541.489 where: short stacking energy: -224.746 Base-Backbone interact. energy: -1.131 local terms energy: -249.399218 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -69.155 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: 367 Temperature: 1.100000 Total energy: -715.828846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.828846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.828846 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -208.414 Base-Backbone interact. energy: 1.823 local terms energy: -216.530490 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -65.736 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -693.409709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.409709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.409709 (E_RNA) where: Base-Base interactions energy: -470.992 where: short stacking energy: -196.474 Base-Backbone interact. energy: -0.889 local terms energy: -221.529292 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -53.889 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -640.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.151578 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -195.635 Base-Backbone interact. energy: -0.668 local terms energy: -222.074817 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -362.478136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478136 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.851 local terms energy: -163.049948 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -11.331 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: 367 Temperature: 1.300000 Total energy: -399.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.800245 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -128.271 Base-Backbone interact. energy: 0.758 local terms energy: -177.920924 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -22.654 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -222.282073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.282073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282073 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.162 local terms energy: -141.365179 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -899.130621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.130621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.130621 (E_RNA) where: Base-Base interactions energy: -620.868 where: short stacking energy: -256.098 Base-Backbone interact. energy: 0.924 local terms energy: -279.185897 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -43.362 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -865.799151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.799151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.799151 (E_RNA) where: Base-Base interactions energy: -589.533 where: short stacking energy: -244.625 Base-Backbone interact. energy: -0.253 local terms energy: -276.013200 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -85.265 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -831.906359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.906359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.906359 (E_RNA) where: Base-Base interactions energy: -574.064 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.849 local terms energy: -256.993704 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -763.700705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.700705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.700705 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -213.783 Base-Backbone interact. energy: 1.911 local terms energy: -246.572348 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -58.522 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -705.588841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.588841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.588841 (E_RNA) where: Base-Base interactions energy: -465.916 where: short stacking energy: -196.645 Base-Backbone interact. energy: -0.278 local terms energy: -239.395283 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -714.592744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.592744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.592744 (E_RNA) where: Base-Base interactions energy: -485.902 where: short stacking energy: -220.672 Base-Backbone interact. energy: -1.981 local terms energy: -226.710058 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -57.684 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -690.842984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842984 (E_RNA) where: Base-Base interactions energy: -455.823 where: short stacking energy: -192.986 Base-Backbone interact. energy: 0.178 local terms energy: -235.197700 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -37.427 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -372.504903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.504903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504903 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -97.548 Base-Backbone interact. energy: 2.130 local terms energy: -162.823208 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -300.578457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.578457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.578457 (E_RNA) where: Base-Base interactions energy: -145.756 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.117 local terms energy: -154.705473 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -213.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.438905 (E_RNA) where: Base-Base interactions energy: -74.585 where: short stacking energy: -66.912 Base-Backbone interact. energy: 1.914 local terms energy: -140.767746 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: 8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -899.826480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.826480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.826480 (E_RNA) where: Base-Base interactions energy: -623.377 where: short stacking energy: -263.245 Base-Backbone interact. energy: -0.450 local terms energy: -275.999788 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -83.375 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -870.588447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.588447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.588447 (E_RNA) where: Base-Base interactions energy: -594.973 where: short stacking energy: -250.298 Base-Backbone interact. energy: -0.139 local terms energy: -275.475789 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -846.772550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.772550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.772550 (E_RNA) where: Base-Base interactions energy: -579.593 where: short stacking energy: -243.760 Base-Backbone interact. energy: -0.090 local terms energy: -267.089299 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -753.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.256257 (E_RNA) where: Base-Base interactions energy: -510.667 where: short stacking energy: -212.240 Base-Backbone interact. energy: -1.161 local terms energy: -241.428388 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -65.377 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -706.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.471471 (E_RNA) where: Base-Base interactions energy: -462.486 where: short stacking energy: -212.358 Base-Backbone interact. energy: 1.852 local terms energy: -245.838023 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -69.802 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -702.679032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.679032 (E_RNA) where: Base-Base interactions energy: -489.734 where: short stacking energy: -205.642 Base-Backbone interact. energy: -0.644 local terms energy: -212.301493 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.803 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -699.128858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.128858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.128858 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -210.332 Base-Backbone interact. energy: -0.159 local terms energy: -227.672185 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -62.190 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: 369 Temperature: 1.250000 Total energy: -397.441889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441889 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -94.057 Base-Backbone interact. energy: -1.109 local terms energy: -172.298863 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -319.834954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.834954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.834954 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -82.765 Base-Backbone interact. energy: 4.916 local terms energy: -157.281169 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -218.428426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.428426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.428426 (E_RNA) where: Base-Base interactions energy: -89.456 where: short stacking energy: -52.351 Base-Backbone interact. energy: -2.513 local terms energy: -126.459468 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: 10.419 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -893.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.980077 (E_RNA) where: Base-Base interactions energy: -615.047 where: short stacking energy: -251.969 Base-Backbone interact. energy: -0.031 local terms energy: -278.902179 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -82.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -863.992169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.992169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.992169 (E_RNA) where: Base-Base interactions energy: -590.887 where: short stacking energy: -247.661 Base-Backbone interact. energy: -1.026 local terms energy: -272.079713 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -38.047 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -849.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.818417 (E_RNA) where: Base-Base interactions energy: -583.110 where: short stacking energy: -244.185 Base-Backbone interact. energy: -1.109 local terms energy: -265.598783 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -80.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -766.061651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.061651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.061651 (E_RNA) where: Base-Base interactions energy: -509.995 where: short stacking energy: -230.216 Base-Backbone interact. energy: -2.717 local terms energy: -253.349437 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -66.781 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -699.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.351758 (E_RNA) where: Base-Base interactions energy: -454.634 where: short stacking energy: -208.993 Base-Backbone interact. energy: 0.076 local terms energy: -244.793706 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -64.178 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -690.009881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.009881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.009881 (E_RNA) where: Base-Base interactions energy: -462.994 where: short stacking energy: -190.860 Base-Backbone interact. energy: -1.320 local terms energy: -225.695372 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -666.357424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.357424 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.914 local terms energy: -237.217098 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -59.872 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: 370 Temperature: 1.250000 Total energy: -416.428186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.428186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.428186 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.066 local terms energy: -165.924768 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -326.874329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.874329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.874329 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -77.446 Base-Backbone interact. energy: 3.084 local terms energy: -167.003021 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -230.922060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.922060 (E_RNA) where: Base-Base interactions energy: -92.680 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.940 local terms energy: -137.301752 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: 12.438 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: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -896.876525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.876525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.876525 (E_RNA) where: Base-Base interactions energy: -610.481 where: short stacking energy: -255.417 Base-Backbone interact. energy: -0.917 local terms energy: -285.478446 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -79.337 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -856.903984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.903984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.903984 (E_RNA) where: Base-Base interactions energy: -593.843 where: short stacking energy: -251.736 Base-Backbone interact. energy: -1.206 local terms energy: -261.855189 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -80.681 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -855.106174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.106174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.106174 (E_RNA) where: Base-Base interactions energy: -592.046 where: short stacking energy: -248.418 Base-Backbone interact. energy: -0.411 local terms energy: -262.649175 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -78.957 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: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -779.833948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.833948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.833948 (E_RNA) where: Base-Base interactions energy: -530.510 where: short stacking energy: -219.889 Base-Backbone interact. energy: -0.442 local terms energy: -248.882222 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -672.105826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.105826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.105826 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.318 local terms energy: -224.013142 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -702.545563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545563 (E_RNA) where: Base-Base interactions energy: -461.009 where: short stacking energy: -201.391 Base-Backbone interact. energy: -0.059 local terms energy: -241.477291 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -33.470 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -645.723805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.723805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.723805 (E_RNA) where: Base-Base interactions energy: -458.267 where: short stacking energy: -210.231 Base-Backbone interact. energy: -0.143 local terms energy: -187.313768 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.859 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -410.633299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.633299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.633299 (E_RNA) where: Base-Base interactions energy: -222.094 where: short stacking energy: -115.438 Base-Backbone interact. energy: -2.258 local terms energy: -186.281531 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -317.118454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.118454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118454 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -102.208 Base-Backbone interact. energy: -1.045 local terms energy: -153.982606 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -14.706 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: 371 Temperature: 1.350000 Total energy: -210.197079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.197079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197079 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -54.550 Base-Backbone interact. energy: -1.375 local terms energy: -134.703205 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -29.903 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: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -899.821284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.821284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.821284 (E_RNA) where: Base-Base interactions energy: -621.511 where: short stacking energy: -256.408 Base-Backbone interact. energy: -0.241 local terms energy: -278.069071 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -85.558 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -862.948388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.948388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.948388 (E_RNA) where: Base-Base interactions energy: -597.981 where: short stacking energy: -239.746 Base-Backbone interact. energy: 0.422 local terms energy: -265.389427 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -75.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -864.152217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.152217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.152217 (E_RNA) where: Base-Base interactions energy: -602.983 where: short stacking energy: -243.583 Base-Backbone interact. energy: -0.560 local terms energy: -260.609382 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -29.702 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -770.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.082706 (E_RNA) where: Base-Base interactions energy: -514.450 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.668 local terms energy: -254.964866 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -780.392601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.392601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.392601 (E_RNA) where: Base-Base interactions energy: -517.130 where: short stacking energy: -233.046 Base-Backbone interact. energy: -0.643 local terms energy: -262.619574 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -629.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.674007 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -183.651 Base-Backbone interact. energy: 1.982 local terms energy: -218.153987 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.171 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -658.853522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.853522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.853522 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -184.245 Base-Backbone interact. energy: 0.736 local terms energy: -220.024441 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -53.344 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -402.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.243766 (E_RNA) where: Base-Base interactions energy: -227.399 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.709 local terms energy: -174.135601 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -321.887268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.887268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.887268 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -97.091 Base-Backbone interact. energy: 1.766 local terms energy: -160.232551 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -209.171424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.171424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.171424 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -49.806 Base-Backbone interact. energy: 0.511 local terms energy: -139.504568 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: 6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -892.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.780357 (E_RNA) where: Base-Base interactions energy: -613.995 where: short stacking energy: -250.217 Base-Backbone interact. energy: -0.120 local terms energy: -278.665938 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -77.771 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -871.379466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.379466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.379466 (E_RNA) where: Base-Base interactions energy: -604.241 where: short stacking energy: -241.670 Base-Backbone interact. energy: -1.913 local terms energy: -265.225915 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -848.363810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.363810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.363810 (E_RNA) where: Base-Base interactions energy: -576.046 where: short stacking energy: -249.952 Base-Backbone interact. energy: -1.516 local terms energy: -270.802490 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -38.759 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -777.703430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.703430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.703430 (E_RNA) where: Base-Base interactions energy: -521.886 where: short stacking energy: -227.583 Base-Backbone interact. energy: -0.039 local terms energy: -255.777868 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -774.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.088121 (E_RNA) where: Base-Base interactions energy: -536.922 where: short stacking energy: -242.000 Base-Backbone interact. energy: 3.948 local terms energy: -241.113982 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -38.835 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -687.243164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.243164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.243164 (E_RNA) where: Base-Base interactions energy: -458.931 where: short stacking energy: -196.550 Base-Backbone interact. energy: -1.320 local terms energy: -226.992184 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -596.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321847 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.365 local terms energy: -210.322198 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -412.105918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.105918 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -117.978 Base-Backbone interact. energy: 2.493 local terms energy: -180.501213 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.411 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -318.738992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.738992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738992 (E_RNA) where: Base-Base interactions energy: -169.399 where: short stacking energy: -97.072 Base-Backbone interact. energy: 5.250 local terms energy: -154.589753 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -228.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.212598 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.915 local terms energy: -137.534041 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -26.478 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: 374 Temperature: 0.900000 Total energy: -896.395862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.395862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.395862 (E_RNA) where: Base-Base interactions energy: -615.375 where: short stacking energy: -261.688 Base-Backbone interact. energy: -0.439 local terms energy: -280.581008 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -86.384 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -884.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.205256 (E_RNA) where: Base-Base interactions energy: -599.336 where: short stacking energy: -259.453 Base-Backbone interact. energy: -0.221 local terms energy: -284.648004 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -79.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -846.809603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.809603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.809603 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -239.810 Base-Backbone interact. energy: -0.594 local terms energy: -274.388057 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -40.242 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -783.330363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.330363 (E_RNA) where: Base-Base interactions energy: -527.471 where: short stacking energy: -224.129 Base-Backbone interact. energy: 0.037 local terms energy: -255.896104 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -70.189 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -737.838991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.838991 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -210.092 Base-Backbone interact. energy: -0.129 local terms energy: -231.803306 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -58.851 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -675.558159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.558159 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -190.828 Base-Backbone interact. energy: -0.291 local terms energy: -195.477767 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -49.386 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -625.543976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.543976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.543976 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -185.967 Base-Backbone interact. energy: 0.353 local terms energy: -224.075082 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -400.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811617 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.773 local terms energy: -186.541240 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -305.734923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.734923 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.098 local terms energy: -153.275971 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -5.349 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -273.269549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.269549 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.449 local terms energy: -150.958394 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -4.026 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -892.038323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.038323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.038323 (E_RNA) where: Base-Base interactions energy: -621.883 where: short stacking energy: -265.717 Base-Backbone interact. energy: -0.638 local terms energy: -269.517184 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -79.664 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -866.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.224278 (E_RNA) where: Base-Base interactions energy: -597.616 where: short stacking energy: -257.740 Base-Backbone interact. energy: -0.337 local terms energy: -268.271513 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -845.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.585074 (E_RNA) where: Base-Base interactions energy: -579.940 where: short stacking energy: -244.307 Base-Backbone interact. energy: -0.533 local terms energy: -265.112112 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -75.235 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -785.051381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.051381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.051381 (E_RNA) where: Base-Base interactions energy: -527.022 where: short stacking energy: -225.528 Base-Backbone interact. energy: -1.459 local terms energy: -256.570399 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -61.249 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -755.444746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.444746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.444746 (E_RNA) where: Base-Base interactions energy: -520.960 where: short stacking energy: -223.971 Base-Backbone interact. energy: 1.259 local terms energy: -235.743189 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -35.098 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -692.898530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.898530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.898530 (E_RNA) where: Base-Base interactions energy: -467.453 where: short stacking energy: -202.027 Base-Backbone interact. energy: -1.604 local terms energy: -223.841819 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -540.370794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370794 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -154.580 Base-Backbone interact. energy: -1.195 local terms energy: -189.695104 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -438.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.017470 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.678 local terms energy: -175.202630 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -25.035 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -294.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.836397 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -95.531 Base-Backbone interact. energy: 2.275 local terms energy: -151.317373 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -216.209814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.209814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.209814 (E_RNA) where: Base-Base interactions energy: -71.638 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.709 local terms energy: -143.862832 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: 8.309 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -902.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.401856 (E_RNA) where: Base-Base interactions energy: -612.148 where: short stacking energy: -263.409 Base-Backbone interact. energy: -0.537 local terms energy: -289.717460 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -869.813221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.813221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.813221 (E_RNA) where: Base-Base interactions energy: -600.382 where: short stacking energy: -241.405 Base-Backbone interact. energy: -1.243 local terms energy: -268.187575 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -797.259629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.259629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.259629 (E_RNA) where: Base-Base interactions energy: -533.441 where: short stacking energy: -231.098 Base-Backbone interact. energy: -0.708 local terms energy: -263.110836 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -64.696 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -817.722280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.722280 (E_RNA) where: Base-Base interactions energy: -568.343 where: short stacking energy: -225.629 Base-Backbone interact. energy: 0.518 local terms energy: -249.896613 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -749.769662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.769662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.769662 (E_RNA) where: Base-Base interactions energy: -511.939 where: short stacking energy: -221.237 Base-Backbone interact. energy: -0.362 local terms energy: -237.468264 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -674.306197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.306197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.306197 (E_RNA) where: Base-Base interactions energy: -450.273 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.286 local terms energy: -223.747380 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -499.599435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599435 (E_RNA) where: Base-Base interactions energy: -301.827 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.596 local terms energy: -197.176720 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -39.277 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -431.898959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.898959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.898959 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -107.239 Base-Backbone interact. energy: 1.731 local terms energy: -163.773497 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -18.360 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -343.473621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.473621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.473621 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -104.046 Base-Backbone interact. energy: 1.625 local terms energy: -144.029042 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -13.128 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -238.814891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.814891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814891 (E_RNA) where: Base-Base interactions energy: -76.832 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.936 local terms energy: -161.047308 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -9.623 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -901.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.608338 (E_RNA) where: Base-Base interactions energy: -616.755 where: short stacking energy: -252.317 Base-Backbone interact. energy: -0.806 local terms energy: -284.047402 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -76.017 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -871.198218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.198218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.198218 (E_RNA) where: Base-Base interactions energy: -588.564 where: short stacking energy: -253.820 Base-Backbone interact. energy: 0.343 local terms energy: -282.976572 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -84.466 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -790.320076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.320076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.320076 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -220.882 Base-Backbone interact. energy: -1.412 local terms energy: -262.023141 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -69.387 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -821.548247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.548247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.548247 (E_RNA) where: Base-Base interactions energy: -563.280 where: short stacking energy: -238.018 Base-Backbone interact. energy: 1.312 local terms energy: -259.579887 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -777.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.705905 (E_RNA) where: Base-Base interactions energy: -525.056 where: short stacking energy: -224.812 Base-Backbone interact. energy: -1.607 local terms energy: -251.042025 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -723.711439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711439 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.703 local terms energy: -222.059576 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -533.322759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.322759 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.524 local terms energy: -186.496351 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -43.169 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -400.011948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.011948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011948 (E_RNA) where: Base-Base interactions energy: -224.498 where: short stacking energy: -109.133 Base-Backbone interact. energy: 0.164 local terms energy: -175.677918 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -430.506544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.506544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.506544 (E_RNA) where: Base-Base interactions energy: -245.754 where: short stacking energy: -126.799 Base-Backbone interact. energy: 0.647 local terms energy: -185.399465 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -246.571961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.571961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571961 (E_RNA) where: Base-Base interactions energy: -100.990 where: short stacking energy: -65.779 Base-Backbone interact. energy: -1.952 local terms energy: -143.629658 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -880.065963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.065963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.065963 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -250.685 Base-Backbone interact. energy: -0.961 local terms energy: -276.650149 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -82.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -868.535083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.535083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.535083 (E_RNA) where: Base-Base interactions energy: -587.627 where: short stacking energy: -235.816 Base-Backbone interact. energy: -0.817 local terms energy: -280.091576 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -74.490 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -836.286607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.286607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.286607 (E_RNA) where: Base-Base interactions energy: -573.608 where: short stacking energy: -235.582 Base-Backbone interact. energy: -0.782 local terms energy: -261.896079 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -77.113 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -784.198455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.198455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.198455 (E_RNA) where: Base-Base interactions energy: -543.029 where: short stacking energy: -230.286 Base-Backbone interact. energy: -0.175 local terms energy: -240.994993 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -759.411589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.411589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.411589 (E_RNA) where: Base-Base interactions energy: -516.710 where: short stacking energy: -220.843 Base-Backbone interact. energy: -1.135 local terms energy: -241.566830 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -68.766 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -708.578544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.578544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.578544 (E_RNA) where: Base-Base interactions energy: -475.573 where: short stacking energy: -192.975 Base-Backbone interact. energy: -2.166 local terms energy: -230.839754 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -528.457020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.457020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457020 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -166.476 Base-Backbone interact. energy: 0.160 local terms energy: -201.531695 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -412.693132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.693132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.693132 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -114.760 Base-Backbone interact. energy: 2.309 local terms energy: -168.160273 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -376.849763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849763 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -97.993 Base-Backbone interact. energy: 0.672 local terms energy: -152.022307 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -274.245536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245536 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -61.859 Base-Backbone interact. energy: -0.095 local terms energy: -163.559582 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: 1.617 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -876.603844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.603844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.603844 (E_RNA) where: Base-Base interactions energy: -611.604 where: short stacking energy: -258.973 Base-Backbone interact. energy: -2.795 local terms energy: -262.204902 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -842.908248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.908248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.908248 (E_RNA) where: Base-Base interactions energy: -577.048 where: short stacking energy: -234.609 Base-Backbone interact. energy: 4.111 local terms energy: -269.971312 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -70.286 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -866.631264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.631264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.631264 (E_RNA) where: Base-Base interactions energy: -599.091 where: short stacking energy: -242.271 Base-Backbone interact. energy: 0.141 local terms energy: -267.681001 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -82.551 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -760.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.186410 (E_RNA) where: Base-Base interactions energy: -535.016 where: short stacking energy: -227.882 Base-Backbone interact. energy: -0.382 local terms energy: -224.788198 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -61.656 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -742.252059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.252059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.252059 (E_RNA) where: Base-Base interactions energy: -498.143 where: short stacking energy: -219.993 Base-Backbone interact. energy: -1.080 local terms energy: -243.028585 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -65.627 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -733.463240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.463240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.463240 (E_RNA) where: Base-Base interactions energy: -488.153 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.625 local terms energy: -244.685122 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -67.765 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -505.508544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.508544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508544 (E_RNA) where: Base-Base interactions energy: -302.894 where: short stacking energy: -161.992 Base-Backbone interact. energy: 0.297 local terms energy: -202.910756 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -39.500 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -411.620561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.620561 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -123.802 Base-Backbone interact. energy: 0.254 local terms energy: -176.901257 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -382.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537103 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -123.480 Base-Backbone interact. energy: -1.335 local terms energy: -154.004741 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -18.584 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: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -346.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.445357 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -109.780 Base-Backbone interact. energy: 0.286 local terms energy: -170.786542 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -23.026 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -887.922329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.922329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.922329 (E_RNA) where: Base-Base interactions energy: -601.842 where: short stacking energy: -254.140 Base-Backbone interact. energy: -0.881 local terms energy: -285.198738 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -837.818675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.818675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.818675 (E_RNA) where: Base-Base interactions energy: -588.786 where: short stacking energy: -255.877 Base-Backbone interact. energy: -0.376 local terms energy: -248.656309 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -72.149 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: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -864.518958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.518958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.518958 (E_RNA) where: Base-Base interactions energy: -598.793 where: short stacking energy: -243.608 Base-Backbone interact. energy: -1.551 local terms energy: -264.174555 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -72.679 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: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -769.955737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.955737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.955737 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -222.160 Base-Backbone interact. energy: -0.428 local terms energy: -247.789822 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -69.697 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -731.978225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.978225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.978225 (E_RNA) where: Base-Base interactions energy: -496.502 where: short stacking energy: -217.298 Base-Backbone interact. energy: 0.437 local terms energy: -235.914057 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -717.861125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.861125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.861125 (E_RNA) where: Base-Base interactions energy: -495.165 where: short stacking energy: -205.384 Base-Backbone interact. energy: -0.879 local terms energy: -221.817937 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -52.058 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -516.324340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.324340 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -141.010 Base-Backbone interact. energy: 0.826 local terms energy: -181.692673 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -439.316893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.316893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.316893 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.575 local terms energy: -173.008874 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -25.756 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -402.140015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.140015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140015 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -111.048 Base-Backbone interact. energy: 0.522 local terms energy: -165.134376 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -327.086989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.086989 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -96.480 Base-Backbone interact. energy: 0.160 local terms energy: -156.383725 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -897.699385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.699385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.699385 (E_RNA) where: Base-Base interactions energy: -615.725 where: short stacking energy: -257.128 Base-Backbone interact. energy: -1.354 local terms energy: -280.620829 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -84.967 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: 381 Temperature: 0.950000 Total energy: -881.683963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.683963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.683963 (E_RNA) where: Base-Base interactions energy: -610.565 where: short stacking energy: -252.571 Base-Backbone interact. energy: 0.244 local terms energy: -271.363122 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -82.171 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -826.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.874355 (E_RNA) where: Base-Base interactions energy: -564.516 where: short stacking energy: -237.375 Base-Backbone interact. energy: -1.702 local terms energy: -260.655933 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -775.181642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.181642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.181642 (E_RNA) where: Base-Base interactions energy: -528.938 where: short stacking energy: -227.918 Base-Backbone interact. energy: -1.018 local terms energy: -245.225414 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -61.891 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -745.780224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.780224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.780224 (E_RNA) where: Base-Base interactions energy: -508.073 where: short stacking energy: -216.396 Base-Backbone interact. energy: 0.869 local terms energy: -238.576464 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -711.745266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.745266 (E_RNA) where: Base-Base interactions energy: -485.041 where: short stacking energy: -209.272 Base-Backbone interact. energy: -1.418 local terms energy: -225.286465 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -475.430575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.430575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430575 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -124.407 Base-Backbone interact. energy: -2.983 local terms energy: -180.538506 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -31.658 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -424.741645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.741645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.741645 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -113.812 Base-Backbone interact. energy: -1.414 local terms energy: -187.355657 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -323.655917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655917 (E_RNA) where: Base-Base interactions energy: -179.864 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.897 local terms energy: -142.894825 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -305.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.723899 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.624 local terms energy: -134.342927 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -898.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.203203 (E_RNA) where: Base-Base interactions energy: -613.923 where: short stacking energy: -260.005 Base-Backbone interact. energy: -0.093 local terms energy: -284.186681 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -88.688 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -901.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.050223 (E_RNA) where: Base-Base interactions energy: -614.454 where: short stacking energy: -258.505 Base-Backbone interact. energy: -0.346 local terms energy: -286.250199 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -84.247 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -820.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.227466 (E_RNA) where: Base-Base interactions energy: -550.987 where: short stacking energy: -236.347 Base-Backbone interact. energy: -1.794 local terms energy: -267.446868 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -768.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.094169 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -216.383 Base-Backbone interact. energy: -0.887 local terms energy: -260.644300 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -71.672 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -700.804887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.804887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.804887 (E_RNA) where: Base-Base interactions energy: -467.155 where: short stacking energy: -192.329 Base-Backbone interact. energy: 1.022 local terms energy: -234.671691 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -714.391486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.391486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.391486 (E_RNA) where: Base-Base interactions energy: -485.988 where: short stacking energy: -203.852 Base-Backbone interact. energy: -0.481 local terms energy: -227.922253 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -503.984425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984425 (E_RNA) where: Base-Base interactions energy: -294.466 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.782 local terms energy: -208.737194 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -27.005 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -419.586634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.586634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.586634 (E_RNA) where: Base-Base interactions energy: -239.421 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.253 local terms energy: -179.912832 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -12.957 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -369.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.850716 (E_RNA) where: Base-Base interactions energy: -200.102 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.590 local terms energy: -169.159093 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -16.846 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -318.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505148 (E_RNA) where: Base-Base interactions energy: -167.142 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.274 local terms energy: -151.088980 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -5.047 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: 383 Temperature: 0.900000 Total energy: -900.225612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.225612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.225612 (E_RNA) where: Base-Base interactions energy: -593.657 where: short stacking energy: -257.815 Base-Backbone interact. energy: -1.222 local terms energy: -305.345804 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -82.750 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -866.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.578206 (E_RNA) where: Base-Base interactions energy: -594.546 where: short stacking energy: -247.344 Base-Backbone interact. energy: 0.246 local terms energy: -272.278072 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -820.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.581130 (E_RNA) where: Base-Base interactions energy: -571.649 where: short stacking energy: -234.048 Base-Backbone interact. energy: -0.746 local terms energy: -248.186579 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -66.068 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -762.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.447957 (E_RNA) where: Base-Base interactions energy: -511.291 where: short stacking energy: -217.970 Base-Backbone interact. energy: 0.048 local terms energy: -251.205362 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -63.348 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -735.290576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.290576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.290576 (E_RNA) where: Base-Base interactions energy: -504.285 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.529 local terms energy: -230.476925 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -69.451 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: 383 Temperature: 1.150000 Total energy: -714.837770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.837770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.837770 (E_RNA) where: Base-Base interactions energy: -473.526 where: short stacking energy: -220.843 Base-Backbone interact. energy: 1.325 local terms energy: -242.637020 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -65.943 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -542.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893998 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -141.111 Base-Backbone interact. energy: 2.271 local terms energy: -190.793933 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -432.825646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.825646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.825646 (E_RNA) where: Base-Base interactions energy: -242.308 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.121 local terms energy: -190.396618 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -370.252661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.252661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.252661 (E_RNA) where: Base-Base interactions energy: -191.037 where: short stacking energy: -107.604 Base-Backbone interact. energy: -1.311 local terms energy: -177.904944 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -18.670 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -353.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.321380 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.591 local terms energy: -154.291143 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -11.019 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -899.206877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.206877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.206877 (E_RNA) where: Base-Base interactions energy: -614.594 where: short stacking energy: -256.678 Base-Backbone interact. energy: -0.472 local terms energy: -284.141240 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -81.718 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -902.229157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.229157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.229157 (E_RNA) where: Base-Base interactions energy: -618.406 where: short stacking energy: -268.724 Base-Backbone interact. energy: 1.312 local terms energy: -285.135155 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -43.648 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -826.626673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.626673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.626673 (E_RNA) where: Base-Base interactions energy: -563.166 where: short stacking energy: -248.855 Base-Backbone interact. energy: -1.417 local terms energy: -262.043319 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -77.327 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -751.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.999712 (E_RNA) where: Base-Base interactions energy: -504.534 where: short stacking energy: -217.232 Base-Backbone interact. energy: -0.110 local terms energy: -247.356034 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -61.739 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: 384 Temperature: 1.100000 Total energy: -733.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.692735 (E_RNA) where: Base-Base interactions energy: -511.262 where: short stacking energy: -215.175 Base-Backbone interact. energy: -1.392 local terms energy: -221.038501 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -56.644 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -697.744836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.744836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.744836 (E_RNA) where: Base-Base interactions energy: -463.642 where: short stacking energy: -206.892 Base-Backbone interact. energy: -0.749 local terms energy: -233.354358 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -31.513 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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.543659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543659 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.943 local terms energy: -184.333552 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -39.648 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: -440.996352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.996352 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -134.760 Base-Backbone interact. energy: 5.388 local terms energy: -188.682226 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -384.832668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.832668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832668 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -105.898 Base-Backbone interact. energy: -1.642 local terms energy: -147.900553 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -349.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.551597 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -112.403 Base-Backbone interact. energy: 0.490 local terms energy: -165.971374 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -20.736 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -906.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.926468 (E_RNA) where: Base-Base interactions energy: -624.592 where: short stacking energy: -262.585 Base-Backbone interact. energy: -0.237 local terms energy: -282.097221 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -34.342 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -863.956682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.956682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.956682 (E_RNA) where: Base-Base interactions energy: -597.117 where: short stacking energy: -243.774 Base-Backbone interact. energy: -0.815 local terms energy: -266.024745 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -74.077 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -836.548599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.548599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.548599 (E_RNA) where: Base-Base interactions energy: -580.393 where: short stacking energy: -240.828 Base-Backbone interact. energy: 1.508 local terms energy: -257.663623 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -71.182 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -773.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.925419 (E_RNA) where: Base-Base interactions energy: -524.684 where: short stacking energy: -226.004 Base-Backbone interact. energy: -1.453 local terms energy: -247.789222 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -67.870 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -747.146392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.146392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.146392 (E_RNA) where: Base-Base interactions energy: -520.052 where: short stacking energy: -226.801 Base-Backbone interact. energy: 0.765 local terms energy: -227.859515 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -673.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.481438 (E_RNA) where: Base-Base interactions energy: -449.668 where: short stacking energy: -197.234 Base-Backbone interact. energy: -0.733 local terms energy: -223.081139 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -60.405 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -597.295589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295589 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -170.176 Base-Backbone interact. energy: 0.281 local terms energy: -194.119226 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -431.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622349 (E_RNA) where: Base-Base interactions energy: -257.430 where: short stacking energy: -132.282 Base-Backbone interact. energy: -1.987 local terms energy: -172.204727 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -314.128570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.128570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.128570 (E_RNA) where: Base-Base interactions energy: -153.353 where: short stacking energy: -88.379 Base-Backbone interact. energy: -1.037 local terms energy: -159.739160 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -301.499523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.499523 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.875 local terms energy: -139.830967 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: 2.646 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: 386 Temperature: 0.900000 Total energy: -885.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.475430 (E_RNA) where: Base-Base interactions energy: -619.522 where: short stacking energy: -265.686 Base-Backbone interact. energy: -0.840 local terms energy: -265.113109 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -79.034 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: 386 Temperature: 0.950000 Total energy: -878.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.660976 (E_RNA) where: Base-Base interactions energy: -607.344 where: short stacking energy: -255.465 Base-Backbone interact. energy: -0.385 local terms energy: -270.932031 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -32.727 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -863.240747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.240747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.240747 (E_RNA) where: Base-Base interactions energy: -577.760 where: short stacking energy: -247.488 Base-Backbone interact. energy: -0.710 local terms energy: -284.771666 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -78.925 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -769.118063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.118063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.118063 (E_RNA) where: Base-Base interactions energy: -536.100 where: short stacking energy: -232.325 Base-Backbone interact. energy: -1.247 local terms energy: -231.771704 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -749.591159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.591159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.591159 (E_RNA) where: Base-Base interactions energy: -519.454 where: short stacking energy: -220.275 Base-Backbone interact. energy: -0.477 local terms energy: -229.660779 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -55.460 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -672.253987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.253987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.253987 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.233 local terms energy: -245.140530 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -62.720 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -586.221716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221716 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -169.436 Base-Backbone interact. energy: -1.696 local terms energy: -208.620571 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -421.467268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.467268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.467268 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.864 local terms energy: -161.873252 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -18.837 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -281.220712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.220712 (E_RNA) where: Base-Base interactions energy: -129.038 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.226 local terms energy: -151.957101 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: 5.236 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -337.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.197410 (E_RNA) where: Base-Base interactions energy: -185.140 where: short stacking energy: -86.661 Base-Backbone interact. energy: -1.506 local terms energy: -150.551195 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -872.632278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.632278 (E_RNA) where: Base-Base interactions energy: -609.500 where: short stacking energy: -266.398 Base-Backbone interact. energy: 0.473 local terms energy: -263.605076 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -81.562 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -864.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.462295 (E_RNA) where: Base-Base interactions energy: -603.018 where: short stacking energy: -245.189 Base-Backbone interact. energy: -0.259 local terms energy: -261.185442 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -69.187 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -844.615882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.615882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.615882 (E_RNA) where: Base-Base interactions energy: -583.213 where: short stacking energy: -237.707 Base-Backbone interact. energy: -0.157 local terms energy: -261.245892 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -785.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.710982 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -237.403 Base-Backbone interact. energy: -0.268 local terms energy: -248.827633 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -739.369982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.369982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.369982 (E_RNA) where: Base-Base interactions energy: -513.005 where: short stacking energy: -219.704 Base-Backbone interact. energy: -0.881 local terms energy: -225.483495 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.653 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -702.018713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.018713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.018713 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -203.641 Base-Backbone interact. energy: -0.968 local terms energy: -244.775850 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -625.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.811012 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -187.074 Base-Backbone interact. energy: -0.442 local terms energy: -217.413985 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -46.187 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -426.055591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.055591 (E_RNA) where: Base-Base interactions energy: -249.391 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.340 local terms energy: -176.325143 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -23.032 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -304.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.838325 (E_RNA) where: Base-Base interactions energy: -156.959 where: short stacking energy: -94.582 Base-Backbone interact. energy: 1.201 local terms energy: -149.080635 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -11.991 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -313.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.934249 (E_RNA) where: Base-Base interactions energy: -167.974 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.264 local terms energy: -145.696263 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -895.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980546 (E_RNA) where: Base-Base interactions energy: -621.156 where: short stacking energy: -258.161 Base-Backbone interact. energy: -0.435 local terms energy: -274.389896 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -80.380 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: 388 Temperature: 0.950000 Total energy: -879.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.993563 (E_RNA) where: Base-Base interactions energy: -593.433 where: short stacking energy: -259.649 Base-Backbone interact. energy: -1.302 local terms energy: -285.258252 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -84.129 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -863.352370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.352370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.352370 (E_RNA) where: Base-Base interactions energy: -600.984 where: short stacking energy: -259.690 Base-Backbone interact. energy: -0.287 local terms energy: -262.081204 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -781.454824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.454824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.454824 (E_RNA) where: Base-Base interactions energy: -532.507 where: short stacking energy: -221.680 Base-Backbone interact. energy: -0.622 local terms energy: -248.326221 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -71.065 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -750.404602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.404602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.404602 (E_RNA) where: Base-Base interactions energy: -512.924 where: short stacking energy: -229.443 Base-Backbone interact. energy: -0.699 local terms energy: -236.782001 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -62.184 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: 388 Temperature: 1.150000 Total energy: -677.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.930352 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -205.304 Base-Backbone interact. energy: -0.220 local terms energy: -212.633493 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -575.329720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329720 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -160.539 Base-Backbone interact. energy: 1.211 local terms energy: -193.516838 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -46.327 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -461.148880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148880 (E_RNA) where: Base-Base interactions energy: -269.421 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.805 local terms energy: -190.923508 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -33.717 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -299.134220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.134220 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -82.134 Base-Backbone interact. energy: -1.138 local terms energy: -150.130952 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -1.741 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: 388 Temperature: 1.350000 Total energy: -294.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772846 (E_RNA) where: Base-Base interactions energy: -145.152 where: short stacking energy: -85.375 Base-Backbone interact. energy: 1.524 local terms energy: -151.144561 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -895.362731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.362731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.362731 (E_RNA) where: Base-Base interactions energy: -628.844 where: short stacking energy: -267.151 Base-Backbone interact. energy: 2.418 local terms energy: -268.936484 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -86.876 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -888.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.267109 (E_RNA) where: Base-Base interactions energy: -615.936 where: short stacking energy: -250.902 Base-Backbone interact. energy: -1.093 local terms energy: -271.238687 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -79.295 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -866.655692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.655692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.655692 (E_RNA) where: Base-Base interactions energy: -600.403 where: short stacking energy: -245.780 Base-Backbone interact. energy: 0.469 local terms energy: -266.722146 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -81.396 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -767.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.021651 (E_RNA) where: Base-Base interactions energy: -529.067 where: short stacking energy: -228.289 Base-Backbone interact. energy: 0.644 local terms energy: -238.598738 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -751.026560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.026560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.026560 (E_RNA) where: Base-Base interactions energy: -511.192 where: short stacking energy: -216.483 Base-Backbone interact. energy: -0.328 local terms energy: -239.506619 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -64.889 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: 389 Temperature: 1.150000 Total energy: -678.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.280576 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -198.798 Base-Backbone interact. energy: -0.813 local terms energy: -224.197772 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.914148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914148 (E_RNA) where: Base-Base interactions energy: -359.606 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.479 local terms energy: -205.829465 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -469.986344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.986344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.986344 (E_RNA) where: Base-Base interactions energy: -283.744 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.235 local terms energy: -186.006699 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -43.195 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: 389 Temperature: 1.300000 Total energy: -357.787000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.787000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.787000 (E_RNA) where: Base-Base interactions energy: -204.724 where: short stacking energy: -82.978 Base-Backbone interact. energy: 1.123 local terms energy: -154.186014 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -10.093 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: 389 Temperature: 1.350000 Total energy: -310.811510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.811510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811510 (E_RNA) where: Base-Base interactions energy: -153.345 where: short stacking energy: -86.697 Base-Backbone interact. energy: -1.528 local terms energy: -155.937855 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -895.269108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.269108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.269108 (E_RNA) where: Base-Base interactions energy: -618.263 where: short stacking energy: -251.031 Base-Backbone interact. energy: -1.519 local terms energy: -275.487848 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -861.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.758715 (E_RNA) where: Base-Base interactions energy: -591.736 where: short stacking energy: -248.006 Base-Backbone interact. energy: -0.343 local terms energy: -269.680253 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -84.576 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -869.595991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.595991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.595991 (E_RNA) where: Base-Base interactions energy: -597.786 where: short stacking energy: -246.838 Base-Backbone interact. energy: -0.929 local terms energy: -270.880672 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -783.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.499271 (E_RNA) where: Base-Base interactions energy: -523.166 where: short stacking energy: -220.895 Base-Backbone interact. energy: -0.752 local terms energy: -259.581883 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -722.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.990589 (E_RNA) where: Base-Base interactions energy: -492.530 where: short stacking energy: -220.394 Base-Backbone interact. energy: -0.154 local terms energy: -230.306519 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -62.475 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -716.502271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.502271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.502271 (E_RNA) where: Base-Base interactions energy: -496.682 where: short stacking energy: -200.868 Base-Backbone interact. energy: -1.615 local terms energy: -218.205292 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -53.271 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -555.931938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931938 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.869 local terms energy: -205.222579 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -43.985 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -449.536268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.536268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.536268 (E_RNA) where: Base-Base interactions energy: -264.733 where: short stacking energy: -134.693 Base-Backbone interact. energy: 4.261 local terms energy: -189.064802 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -343.296683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.296683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.296683 (E_RNA) where: Base-Base interactions energy: -185.733 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.942 local terms energy: -156.621373 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -267.098613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.098613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.098613 (E_RNA) where: Base-Base interactions energy: -113.281 where: short stacking energy: -57.367 Base-Backbone interact. energy: -1.412 local terms energy: -152.405417 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -899.481000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.481000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.481000 (E_RNA) where: Base-Base interactions energy: -618.461 where: short stacking energy: -247.714 Base-Backbone interact. energy: -1.310 local terms energy: -279.709609 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -79.597 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -875.126813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.126813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.126813 (E_RNA) where: Base-Base interactions energy: -603.154 where: short stacking energy: -241.044 Base-Backbone interact. energy: -0.867 local terms energy: -271.105444 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -72.935 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -858.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.343277 (E_RNA) where: Base-Base interactions energy: -574.602 where: short stacking energy: -243.380 Base-Backbone interact. energy: -0.133 local terms energy: -283.608299 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -82.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -772.908150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.908150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.908150 (E_RNA) where: Base-Base interactions energy: -527.740 where: short stacking energy: -224.533 Base-Backbone interact. energy: -0.729 local terms energy: -244.438995 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -62.651 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -743.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.165943 (E_RNA) where: Base-Base interactions energy: -496.378 where: short stacking energy: -218.358 Base-Backbone interact. energy: 1.305 local terms energy: -248.092610 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -69.257 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -728.259972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.259972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259972 (E_RNA) where: Base-Base interactions energy: -498.321 where: short stacking energy: -204.401 Base-Backbone interact. energy: -1.088 local terms energy: -228.850554 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -55.247 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416358 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -164.858 Base-Backbone interact. energy: -1.282 local terms energy: -213.253010 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -48.940 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: 391 Temperature: 1.250000 Total energy: -481.726575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726575 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -134.630 Base-Backbone interact. energy: -1.516 local terms energy: -172.555581 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -33.651 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -320.882970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.882970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.882970 (E_RNA) where: Base-Base interactions energy: -163.906 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.493 local terms energy: -156.483976 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -10.057 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -227.634993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.634993 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -70.241 Base-Backbone interact. energy: 0.941 local terms energy: -125.371106 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 4.661 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -902.696623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.696623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.696623 (E_RNA) where: Base-Base interactions energy: -614.250 where: short stacking energy: -265.349 Base-Backbone interact. energy: -0.098 local terms energy: -288.349017 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -79.672 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -881.974333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.974333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.974333 (E_RNA) where: Base-Base interactions energy: -603.372 where: short stacking energy: -252.696 Base-Backbone interact. energy: -0.131 local terms energy: -278.471729 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -858.025327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.025327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.025327 (E_RNA) where: Base-Base interactions energy: -584.630 where: short stacking energy: -250.006 Base-Backbone interact. energy: -0.521 local terms energy: -272.874019 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -80.899 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -787.198572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.198572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.198572 (E_RNA) where: Base-Base interactions energy: -531.688 where: short stacking energy: -220.864 Base-Backbone interact. energy: -0.747 local terms energy: -254.763564 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -66.305 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -755.876342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.876342 (E_RNA) where: Base-Base interactions energy: -524.890 where: short stacking energy: -214.509 Base-Backbone interact. energy: -0.662 local terms energy: -230.324540 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -67.025 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -718.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.806417 (E_RNA) where: Base-Base interactions energy: -483.370 where: short stacking energy: -204.153 Base-Backbone interact. energy: -1.108 local terms energy: -234.327780 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -541.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956047 (E_RNA) where: Base-Base interactions energy: -343.188 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.528 local terms energy: -198.239877 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -43.252 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -581.819549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819549 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -191.146 Base-Backbone interact. energy: 3.117 local terms energy: -198.058635 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -47.493 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -344.560064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560064 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -81.187 Base-Backbone interact. energy: -1.309 local terms energy: -158.774560 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -26.706 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -209.860343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.860343 (E_RNA) where: Base-Base interactions energy: -63.858 where: short stacking energy: -60.523 Base-Backbone interact. energy: -1.949 local terms energy: -144.053105 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.079 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -904.357936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.357936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.357936 (E_RNA) where: Base-Base interactions energy: -624.382 where: short stacking energy: -261.283 Base-Backbone interact. energy: -0.309 local terms energy: -279.666582 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -81.381 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -868.684333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.684333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.684333 (E_RNA) where: Base-Base interactions energy: -599.406 where: short stacking energy: -236.997 Base-Backbone interact. energy: -0.706 local terms energy: -268.572917 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -839.970488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.970488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.970488 (E_RNA) where: Base-Base interactions energy: -565.894 where: short stacking energy: -237.806 Base-Backbone interact. energy: -0.782 local terms energy: -273.293922 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -79.723 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -778.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.827961 (E_RNA) where: Base-Base interactions energy: -528.718 where: short stacking energy: -238.691 Base-Backbone interact. energy: 1.360 local terms energy: -251.470752 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -74.045 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -736.262037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.262037 (E_RNA) where: Base-Base interactions energy: -494.240 where: short stacking energy: -210.883 Base-Backbone interact. energy: -0.805 local terms energy: -241.217401 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -72.492 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -709.616877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.616877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.616877 (E_RNA) where: Base-Base interactions energy: -476.673 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.736 local terms energy: -232.208054 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.012106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012106 (E_RNA) where: Base-Base interactions energy: -355.537 where: short stacking energy: -172.779 Base-Backbone interact. energy: 0.450 local terms energy: -209.924562 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -574.451390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451390 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.975 local terms energy: -202.604394 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -335.974198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.974198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.974198 (E_RNA) where: Base-Base interactions energy: -174.098 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.946 local terms energy: -160.930703 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -224.499133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.499133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499133 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.443 local terms energy: -138.847568 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: 7.249 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -890.288276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.288276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.288276 (E_RNA) where: Base-Base interactions energy: -630.818 where: short stacking energy: -257.277 Base-Backbone interact. energy: -0.910 local terms energy: -258.560216 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -77.293 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -879.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.594667 (E_RNA) where: Base-Base interactions energy: -604.036 where: short stacking energy: -255.538 Base-Backbone interact. energy: 0.501 local terms energy: -276.060089 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -86.004 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -829.035728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.035728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.035728 (E_RNA) where: Base-Base interactions energy: -556.697 where: short stacking energy: -236.816 Base-Backbone interact. energy: -2.147 local terms energy: -270.192065 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -770.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.588103 (E_RNA) where: Base-Base interactions energy: -533.510 where: short stacking energy: -225.140 Base-Backbone interact. energy: -0.457 local terms energy: -236.621266 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -62.428 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: 394 Temperature: 1.100000 Total energy: -732.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.408499 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -215.678 Base-Backbone interact. energy: -0.777 local terms energy: -233.713691 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -66.103 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -706.365427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.365427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.365427 (E_RNA) where: Base-Base interactions energy: -478.176 where: short stacking energy: -205.719 Base-Backbone interact. energy: 6.060 local terms energy: -234.249882 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -58.024 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -594.764169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764169 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.381 local terms energy: -216.963787 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -52.844 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -566.741612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741612 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -164.979 Base-Backbone interact. energy: 1.787 local terms energy: -191.481793 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -344.564773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.564773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.564773 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.992 local terms energy: -145.532947 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -253.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.475875 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -77.063 Base-Backbone interact. energy: 0.977 local terms energy: -157.359005 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -6.022 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -904.516899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.516899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.516899 (E_RNA) where: Base-Base interactions energy: -619.748 where: short stacking energy: -268.056 Base-Backbone interact. energy: -1.204 local terms energy: -283.565023 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -873.493513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.493513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.493513 (E_RNA) where: Base-Base interactions energy: -595.954 where: short stacking energy: -266.902 Base-Backbone interact. energy: -0.600 local terms energy: -276.939274 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -846.269697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.269697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.269697 (E_RNA) where: Base-Base interactions energy: -598.751 where: short stacking energy: -245.664 Base-Backbone interact. energy: 1.223 local terms energy: -248.742092 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -75.220 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: 395 Temperature: 1.050000 Total energy: -782.196142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.196142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.196142 (E_RNA) where: Base-Base interactions energy: -528.214 where: short stacking energy: -228.542 Base-Backbone interact. energy: -0.234 local terms energy: -253.748568 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -31.598 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -743.728077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.728077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728077 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -209.693 Base-Backbone interact. energy: 0.939 local terms energy: -252.989387 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -718.762376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.762376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.762376 (E_RNA) where: Base-Base interactions energy: -481.177 where: short stacking energy: -202.982 Base-Backbone interact. energy: -1.011 local terms energy: -236.574104 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -62.209 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -660.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.912860 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -203.379 Base-Backbone interact. energy: -0.256 local terms energy: -219.655042 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -62.916 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -571.523425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523425 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -147.416 Base-Backbone interact. energy: 2.550 local terms energy: -219.594229 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -36.593 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -336.610928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.610928 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -89.357 Base-Backbone interact. energy: 0.118 local terms energy: -156.934440 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -219.974447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.974447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974447 (E_RNA) where: Base-Base interactions energy: -82.382 where: short stacking energy: -58.545 Base-Backbone interact. energy: 0.832 local terms energy: -138.424921 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -883.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.762233 (E_RNA) where: Base-Base interactions energy: -598.485 where: short stacking energy: -271.161 Base-Backbone interact. energy: -0.108 local terms energy: -285.169405 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -44.688 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -887.058153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.058153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.058153 (E_RNA) where: Base-Base interactions energy: -614.884 where: short stacking energy: -247.771 Base-Backbone interact. energy: 1.965 local terms energy: -274.139165 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -76.601 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -863.549859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.549859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.549859 (E_RNA) where: Base-Base interactions energy: -602.021 where: short stacking energy: -237.341 Base-Backbone interact. energy: -0.261 local terms energy: -261.267665 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -74.441 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -789.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.756300 (E_RNA) where: Base-Base interactions energy: -526.548 where: short stacking energy: -238.172 Base-Backbone interact. energy: -0.953 local terms energy: -262.255411 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -763.278873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.278873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.278873 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -231.307 Base-Backbone interact. energy: -0.032 local terms energy: -251.667324 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -75.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -688.308550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.308550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.308550 (E_RNA) where: Base-Base interactions energy: -476.506 where: short stacking energy: -195.198 Base-Backbone interact. energy: 0.118 local terms energy: -211.920336 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -683.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.481224 (E_RNA) where: Base-Base interactions energy: -465.810 where: short stacking energy: -204.212 Base-Backbone interact. energy: 0.119 local terms energy: -217.790883 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -57.132 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -552.918293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918293 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.636 local terms energy: -192.952112 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -317.510450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.510450 (E_RNA) where: Base-Base interactions energy: -153.126 where: short stacking energy: -79.570 Base-Backbone interact. energy: 0.108 local terms energy: -164.493169 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -10.918 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -228.657698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657698 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.597 local terms energy: -112.760066 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -883.522492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.522492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.522492 (E_RNA) where: Base-Base interactions energy: -598.623 where: short stacking energy: -265.916 Base-Backbone interact. energy: 0.303 local terms energy: -285.202821 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -81.705 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -889.873950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.873950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.873950 (E_RNA) where: Base-Base interactions energy: -619.102 where: short stacking energy: -256.408 Base-Backbone interact. energy: -0.408 local terms energy: -270.363937 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -84.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -845.696935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.696935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.696935 (E_RNA) where: Base-Base interactions energy: -579.801 where: short stacking energy: -240.587 Base-Backbone interact. energy: -0.285 local terms energy: -265.611801 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -75.926 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -781.554731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.554731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.554731 (E_RNA) where: Base-Base interactions energy: -536.047 where: short stacking energy: -233.022 Base-Backbone interact. energy: -0.214 local terms energy: -245.293480 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -747.357213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.357213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.357213 (E_RNA) where: Base-Base interactions energy: -502.871 where: short stacking energy: -217.874 Base-Backbone interact. energy: -0.763 local terms energy: -243.723513 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -69.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -699.785471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.785471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.785471 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -207.609 Base-Backbone interact. energy: -0.822 local terms energy: -235.313995 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -660.549648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.549648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.549648 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -184.701 Base-Backbone interact. energy: 1.583 local terms energy: -219.364769 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -574.468935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468935 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.280 local terms energy: -211.147552 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -347.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905556 (E_RNA) where: Base-Base interactions energy: -180.618 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.307 local terms energy: -166.980415 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -25.542 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -224.840543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.840543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.840543 (E_RNA) where: Base-Base interactions energy: -72.877 where: short stacking energy: -67.915 Base-Backbone interact. energy: 0.188 local terms energy: -152.151481 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -2.651 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -882.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.932083 (E_RNA) where: Base-Base interactions energy: -615.518 where: short stacking energy: -247.077 Base-Backbone interact. energy: -0.185 local terms energy: -267.229260 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -852.469062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.469062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.469062 (E_RNA) where: Base-Base interactions energy: -598.087 where: short stacking energy: -259.045 Base-Backbone interact. energy: 0.327 local terms energy: -254.709497 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -75.667 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: 398 Temperature: 1.000000 Total energy: -852.511001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.511001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.511001 (E_RNA) where: Base-Base interactions energy: -567.615 where: short stacking energy: -236.251 Base-Backbone interact. energy: -1.433 local terms energy: -283.463118 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -73.761 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -781.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.242856 (E_RNA) where: Base-Base interactions energy: -534.820 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.672 local terms energy: -245.751664 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -750.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.052582 (E_RNA) where: Base-Base interactions energy: -497.821 where: short stacking energy: -205.193 Base-Backbone interact. energy: -0.607 local terms energy: -251.625022 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -698.474104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.474104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.474104 (E_RNA) where: Base-Base interactions energy: -466.747 where: short stacking energy: -201.965 Base-Backbone interact. energy: -1.361 local terms energy: -230.366405 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -64.483 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -679.057577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.057577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.057577 (E_RNA) where: Base-Base interactions energy: -451.225 where: short stacking energy: -180.482 Base-Backbone interact. energy: 1.089 local terms energy: -228.921372 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -55.980 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -560.243498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243498 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -153.977 Base-Backbone interact. energy: -2.788 local terms energy: -200.167759 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -335.800221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.800221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.800221 (E_RNA) where: Base-Base interactions energy: -167.572 where: short stacking energy: -87.816 Base-Backbone interact. energy: 2.214 local terms energy: -170.442212 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -18.911 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -236.840027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.840027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.840027 (E_RNA) where: Base-Base interactions energy: -86.324 where: short stacking energy: -72.303 Base-Backbone interact. energy: 0.336 local terms energy: -150.852736 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: 2.961 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -889.994977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.994977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.994977 (E_RNA) where: Base-Base interactions energy: -622.754 where: short stacking energy: -256.743 Base-Backbone interact. energy: -0.275 local terms energy: -266.966284 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -80.508 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -863.282164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.282164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.282164 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -259.698 Base-Backbone interact. energy: -0.391 local terms energy: -272.914550 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -869.974360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.974360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.974360 (E_RNA) where: Base-Base interactions energy: -603.349 where: short stacking energy: -247.069 Base-Backbone interact. energy: -1.407 local terms energy: -265.217913 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -782.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.622791 (E_RNA) where: Base-Base interactions energy: -522.942 where: short stacking energy: -223.090 Base-Backbone interact. energy: -0.646 local terms energy: -259.035541 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -64.560 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -754.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.761067 (E_RNA) where: Base-Base interactions energy: -505.587 where: short stacking energy: -204.298 Base-Backbone interact. energy: -0.921 local terms energy: -248.253988 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -676.679330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.679330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.679330 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -185.225 Base-Backbone interact. energy: -1.411 local terms energy: -238.511421 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -673.457536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.457536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.457536 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -213.764 Base-Backbone interact. energy: -0.662 local terms energy: -201.311782 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -60.620 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -577.731900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731900 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.312 local terms energy: -198.023380 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.264 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -355.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.052547 (E_RNA) where: Base-Base interactions energy: -199.908 where: short stacking energy: -105.576 Base-Backbone interact. energy: -2.164 local terms energy: -152.980624 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -6.601 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -234.286383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.286383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.286383 (E_RNA) where: Base-Base interactions energy: -108.021 where: short stacking energy: -56.082 Base-Backbone interact. energy: -1.687 local terms energy: -124.578773 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: 9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -900.046088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.046088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.046088 (E_RNA) where: Base-Base interactions energy: -610.131 where: short stacking energy: -247.354 Base-Backbone interact. energy: -0.156 local terms energy: -289.758928 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -83.515 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -870.270149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.270149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.270149 (E_RNA) where: Base-Base interactions energy: -595.697 where: short stacking energy: -252.600 Base-Backbone interact. energy: -0.764 local terms energy: -273.809130 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -77.205 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -882.467509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.467509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.467509 (E_RNA) where: Base-Base interactions energy: -608.769 where: short stacking energy: -261.058 Base-Backbone interact. energy: -0.656 local terms energy: -273.042642 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -39.879 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -765.758698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.758698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.758698 (E_RNA) where: Base-Base interactions energy: -531.915 where: short stacking energy: -211.833 Base-Backbone interact. energy: -2.039 local terms energy: -231.804073 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -56.028 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -767.833266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.833266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.833266 (E_RNA) where: Base-Base interactions energy: -530.381 where: short stacking energy: -225.142 Base-Backbone interact. energy: -0.202 local terms energy: -237.250879 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -696.242375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.242375 (E_RNA) where: Base-Base interactions energy: -476.945 where: short stacking energy: -210.191 Base-Backbone interact. energy: -0.391 local terms energy: -218.906927 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -658.266818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.266818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.266818 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -203.467 Base-Backbone interact. energy: 1.486 local terms energy: -218.521495 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -54.888 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -538.850452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850452 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -172.975 Base-Backbone interact. energy: 0.179 local terms energy: -189.998951 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -31.881 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -319.275050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275050 (E_RNA) where: Base-Base interactions energy: -174.952 where: short stacking energy: -95.954 Base-Backbone interact. energy: 0.639 local terms energy: -144.962377 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -4.405 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: 400 Temperature: 1.350000 Total energy: -305.930943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.930943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.930943 (E_RNA) where: Base-Base interactions energy: -148.578 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.122 local terms energy: -157.231060 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -2.898 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -890.763160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.763160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.763160 (E_RNA) where: Base-Base interactions energy: -618.502 where: short stacking energy: -246.803 Base-Backbone interact. energy: -0.002 local terms energy: -272.259515 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -79.384 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -886.082504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.082504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.082504 (E_RNA) where: Base-Base interactions energy: -611.720 where: short stacking energy: -262.238 Base-Backbone interact. energy: 0.054 local terms energy: -274.416306 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -84.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -855.643599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.643599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.643599 (E_RNA) where: Base-Base interactions energy: -589.928 where: short stacking energy: -249.080 Base-Backbone interact. energy: 0.541 local terms energy: -266.256172 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -762.057954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.057954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.057954 (E_RNA) where: Base-Base interactions energy: -525.665 where: short stacking energy: -213.423 Base-Backbone interact. energy: 2.214 local terms energy: -238.607565 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -68.621 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -748.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.388880 (E_RNA) where: Base-Base interactions energy: -518.614 where: short stacking energy: -206.098 Base-Backbone interact. energy: -1.427 local terms energy: -228.347690 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -59.198 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -683.569695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.569695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.569695 (E_RNA) where: Base-Base interactions energy: -459.439 where: short stacking energy: -189.745 Base-Backbone interact. energy: 2.266 local terms energy: -226.396409 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -46.503 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -639.983181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.983181 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.291 local terms energy: -212.875186 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -548.924801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924801 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -150.313 Base-Backbone interact. energy: -1.776 local terms energy: -201.252481 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -330.672783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.672783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.672783 (E_RNA) where: Base-Base interactions energy: -157.311 where: short stacking energy: -89.315 Base-Backbone interact. energy: -1.656 local terms energy: -171.705296 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -217.467299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467299 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -65.385 Base-Backbone interact. energy: 0.011 local terms energy: -145.438531 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -889.367243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.367243 (E_RNA) where: Base-Base interactions energy: -609.308 where: short stacking energy: -252.744 Base-Backbone interact. energy: 0.104 local terms energy: -280.163342 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -81.677 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: 402 Temperature: 0.950000 Total energy: -857.422385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.422385 (E_RNA) where: Base-Base interactions energy: -599.499 where: short stacking energy: -240.619 Base-Backbone interact. energy: -0.450 local terms energy: -257.473396 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -848.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.864151 (E_RNA) where: Base-Base interactions energy: -576.094 where: short stacking energy: -250.734 Base-Backbone interact. energy: -0.398 local terms energy: -272.372763 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -79.014 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: 402 Temperature: 1.050000 Total energy: -752.669360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.669360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.669360 (E_RNA) where: Base-Base interactions energy: -514.710 where: short stacking energy: -216.399 Base-Backbone interact. energy: -0.769 local terms energy: -237.190817 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -66.635 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -732.054333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.054333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.054333 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -220.321 Base-Backbone interact. energy: 2.635 local terms energy: -237.134905 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -679.676832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.676832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.676832 (E_RNA) where: Base-Base interactions energy: -466.428 where: short stacking energy: -201.118 Base-Backbone interact. energy: 1.458 local terms energy: -214.707696 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -536.860656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860656 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -157.427 Base-Backbone interact. energy: -2.053 local terms energy: -190.035648 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -35.962 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -642.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.524885 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -191.170 Base-Backbone interact. energy: -0.909 local terms energy: -208.357242 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -54.876 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -355.317399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317399 (E_RNA) where: Base-Base interactions energy: -201.953 where: short stacking energy: -99.450 Base-Backbone interact. energy: 1.355 local terms energy: -154.719823 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -214.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.876541 (E_RNA) where: Base-Base interactions energy: -77.165 where: short stacking energy: -48.283 Base-Backbone interact. energy: -0.981 local terms energy: -136.730174 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: 4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -894.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.003244 (E_RNA) where: Base-Base interactions energy: -605.079 where: short stacking energy: -244.377 Base-Backbone interact. energy: -1.093 local terms energy: -287.831082 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -79.513 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -877.808524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.808524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.808524 (E_RNA) where: Base-Base interactions energy: -598.731 where: short stacking energy: -256.787 Base-Backbone interact. energy: -0.291 local terms energy: -278.786715 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -80.294 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -854.554080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.554080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.554080 (E_RNA) where: Base-Base interactions energy: -583.659 where: short stacking energy: -251.920 Base-Backbone interact. energy: -1.825 local terms energy: -269.069755 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -81.397 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -776.285123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.285123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.285123 (E_RNA) where: Base-Base interactions energy: -531.608 where: short stacking energy: -223.509 Base-Backbone interact. energy: -2.328 local terms energy: -242.348594 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -705.185767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185767 (E_RNA) where: Base-Base interactions energy: -477.859 where: short stacking energy: -203.451 Base-Backbone interact. energy: -0.469 local terms energy: -226.857551 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -727.782397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.782397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.782397 (E_RNA) where: Base-Base interactions energy: -482.305 where: short stacking energy: -220.200 Base-Backbone interact. energy: -1.268 local terms energy: -244.209738 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -70.491 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -584.956182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956182 (E_RNA) where: Base-Base interactions energy: -369.244 where: short stacking energy: -167.453 Base-Backbone interact. energy: 0.259 local terms energy: -215.970542 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -42.833 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -630.953066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.953066 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.577 local terms energy: -222.274669 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -51.360 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -352.917811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.917811 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -100.627 Base-Backbone interact. energy: -1.271 local terms energy: -155.534757 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -17.033 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: 403 Temperature: 1.350000 Total energy: -196.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.680253 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.298 local terms energy: -130.416947 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: 2.323 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -897.367169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.367169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.367169 (E_RNA) where: Base-Base interactions energy: -627.634 where: short stacking energy: -261.399 Base-Backbone interact. energy: 0.605 local terms energy: -270.337712 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -80.391 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: 404 Temperature: 0.950000 Total energy: -871.003040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.003040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.003040 (E_RNA) where: Base-Base interactions energy: -605.255 where: short stacking energy: -245.121 Base-Backbone interact. energy: -1.015 local terms energy: -264.733635 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -845.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.923783 (E_RNA) where: Base-Base interactions energy: -585.447 where: short stacking energy: -254.188 Base-Backbone interact. energy: -0.522 local terms energy: -259.954008 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -83.732 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -740.400491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.400491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.400491 (E_RNA) where: Base-Base interactions energy: -490.498 where: short stacking energy: -215.338 Base-Backbone interact. energy: -0.319 local terms energy: -249.583446 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -67.127 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -737.226223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.226223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.226223 (E_RNA) where: Base-Base interactions energy: -491.275 where: short stacking energy: -218.177 Base-Backbone interact. energy: -1.353 local terms energy: -244.597788 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -66.701 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -696.057921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.057921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.057921 (E_RNA) where: Base-Base interactions energy: -460.200 where: short stacking energy: -202.404 Base-Backbone interact. energy: -1.171 local terms energy: -234.686991 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -643.986280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.986280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.986280 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -184.288 Base-Backbone interact. energy: -0.583 local terms energy: -210.855110 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -594.146380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146380 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.881 local terms energy: -195.335030 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -41.323 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -322.335595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.335595 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -93.684 Base-Backbone interact. energy: 4.632 local terms energy: -150.668542 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -5.825 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -207.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952232 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.328 local terms energy: -142.000897 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: 14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -887.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.067758 (E_RNA) where: Base-Base interactions energy: -615.396 where: short stacking energy: -242.204 Base-Backbone interact. energy: -0.433 local terms energy: -271.239360 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -891.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.459957 (E_RNA) where: Base-Base interactions energy: -617.244 where: short stacking energy: -251.833 Base-Backbone interact. energy: -0.072 local terms energy: -274.143183 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -837.546449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.546449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.546449 (E_RNA) where: Base-Base interactions energy: -587.301 where: short stacking energy: -250.698 Base-Backbone interact. energy: 0.805 local terms energy: -251.050757 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -784.045862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.045862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.045862 (E_RNA) where: Base-Base interactions energy: -538.570 where: short stacking energy: -229.267 Base-Backbone interact. energy: -0.113 local terms energy: -245.363492 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -72.583 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -728.057910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.057910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.057910 (E_RNA) where: Base-Base interactions energy: -507.559 where: short stacking energy: -208.710 Base-Backbone interact. energy: 0.606 local terms energy: -221.105680 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -63.081 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -720.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.216522 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -201.798 Base-Backbone interact. energy: -1.864 local terms energy: -241.017271 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -669.178784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.178784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178784 (E_RNA) where: Base-Base interactions energy: -457.155 where: short stacking energy: -188.588 Base-Backbone interact. energy: -0.366 local terms energy: -211.657338 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -56.480 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: 405 Temperature: 1.250000 Total energy: -538.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007005 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.049 local terms energy: -198.261929 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -37.483 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -370.876905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.876905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.876905 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -126.035 Base-Backbone interact. energy: 1.406 local terms energy: -163.267718 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -31.604 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -214.790808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.790808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.790808 (E_RNA) where: Base-Base interactions energy: -89.666 where: short stacking energy: -63.941 Base-Backbone interact. energy: 0.818 local terms energy: -125.942801 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: 0.976 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: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -879.070903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.070903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.070903 (E_RNA) where: Base-Base interactions energy: -615.347 where: short stacking energy: -258.494 Base-Backbone interact. energy: -0.167 local terms energy: -263.556767 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -868.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.415205 (E_RNA) where: Base-Base interactions energy: -605.116 where: short stacking energy: -254.564 Base-Backbone interact. energy: -0.449 local terms energy: -262.849677 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -833.282153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.282153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.282153 (E_RNA) where: Base-Base interactions energy: -562.695 where: short stacking energy: -230.845 Base-Backbone interact. energy: -0.218 local terms energy: -270.369273 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -804.001730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.001730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.001730 (E_RNA) where: Base-Base interactions energy: -538.981 where: short stacking energy: -229.585 Base-Backbone interact. energy: -0.176 local terms energy: -264.844986 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -769.889304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.889304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.889304 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -222.718 Base-Backbone interact. energy: 1.830 local terms energy: -243.029211 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -708.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.066820 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -202.943 Base-Backbone interact. energy: 0.146 local terms energy: -232.134476 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -57.262 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -642.811875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.811875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.811875 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -184.873 Base-Backbone interact. energy: 1.018 local terms energy: -215.165822 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -50.441 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -544.736105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736105 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -151.081 Base-Backbone interact. energy: 3.139 local terms energy: -185.617242 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -19.041 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -333.640631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.640631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640631 (E_RNA) where: Base-Base interactions energy: -160.965 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.934 local terms energy: -171.742047 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -13.930 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -224.103336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103336 (E_RNA) where: Base-Base interactions energy: -93.376 where: short stacking energy: -65.561 Base-Backbone interact. energy: -1.171 local terms energy: -129.556746 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: 10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -871.044812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.044812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.044812 (E_RNA) where: Base-Base interactions energy: -598.546 where: short stacking energy: -263.429 Base-Backbone interact. energy: -0.110 local terms energy: -272.388991 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -85.185 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -882.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.667057 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -249.766 Base-Backbone interact. energy: 0.359 local terms energy: -272.615413 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -830.779018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.779018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.779018 (E_RNA) where: Base-Base interactions energy: -574.793 where: short stacking energy: -246.468 Base-Backbone interact. energy: -1.250 local terms energy: -254.736808 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -792.895503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.895503 (E_RNA) where: Base-Base interactions energy: -536.001 where: short stacking energy: -232.897 Base-Backbone interact. energy: -0.510 local terms energy: -256.384621 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -74.005 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: 407 Temperature: 1.100000 Total energy: -787.923623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.923623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.923623 (E_RNA) where: Base-Base interactions energy: -547.246 where: short stacking energy: -223.361 Base-Backbone interact. energy: 1.393 local terms energy: -242.070679 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -64.796 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -650.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.448511 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -175.615 Base-Backbone interact. energy: -1.436 local terms energy: -230.286507 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -643.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.714178 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -192.929 Base-Backbone interact. energy: -1.309 local terms energy: -199.207492 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -31.507 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -517.034637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034637 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -147.693 Base-Backbone interact. energy: 0.016 local terms energy: -204.455031 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -276.854314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.854314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.854314 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -87.428 Base-Backbone interact. energy: 0.632 local terms energy: -125.834436 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -216.989250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.989250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.989250 (E_RNA) where: Base-Base interactions energy: -85.392 where: short stacking energy: -58.293 Base-Backbone interact. energy: 2.231 local terms energy: -133.827715 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -891.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.187188 (E_RNA) where: Base-Base interactions energy: -637.857 where: short stacking energy: -254.456 Base-Backbone interact. energy: 0.396 local terms energy: -253.726038 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -76.213 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -879.389005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.389005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.389005 (E_RNA) where: Base-Base interactions energy: -602.125 where: short stacking energy: -252.961 Base-Backbone interact. energy: 2.427 local terms energy: -279.690680 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -78.200 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -830.688277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.688277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.688277 (E_RNA) where: Base-Base interactions energy: -575.027 where: short stacking energy: -247.642 Base-Backbone interact. energy: 0.012 local terms energy: -255.672752 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -72.838 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -811.835886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.835886 (E_RNA) where: Base-Base interactions energy: -561.971 where: short stacking energy: -234.989 Base-Backbone interact. energy: -1.059 local terms energy: -248.805404 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -76.443 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -783.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.702780 (E_RNA) where: Base-Base interactions energy: -540.179 where: short stacking energy: -221.226 Base-Backbone interact. energy: 0.104 local terms energy: -243.628602 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -695.938959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.938959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.938959 (E_RNA) where: Base-Base interactions energy: -480.007 where: short stacking energy: -203.983 Base-Backbone interact. energy: -0.364 local terms energy: -215.567844 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -54.866 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -644.406001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.406001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406001 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.103 local terms energy: -222.540075 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.280 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -450.009262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.009262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.009262 (E_RNA) where: Base-Base interactions energy: -273.834 where: short stacking energy: -118.074 Base-Backbone interact. energy: 3.955 local terms energy: -180.130289 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -17.006 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -331.590163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.590163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.590163 (E_RNA) where: Base-Base interactions energy: -199.750 where: short stacking energy: -105.028 Base-Backbone interact. energy: 0.654 local terms energy: -132.494039 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -200.795504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.795504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.795504 (E_RNA) where: Base-Base interactions energy: -63.803 where: short stacking energy: -54.796 Base-Backbone interact. energy: -1.427 local terms energy: -135.566080 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: 3.566 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -887.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.251322 (E_RNA) where: Base-Base interactions energy: -611.438 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.523 local terms energy: -275.291168 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -891.324695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.324695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.324695 (E_RNA) where: Base-Base interactions energy: -609.404 where: short stacking energy: -260.575 Base-Backbone interact. energy: -1.700 local terms energy: -280.220524 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -86.240 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -846.707202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.707202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.707202 (E_RNA) where: Base-Base interactions energy: -578.048 where: short stacking energy: -253.670 Base-Backbone interact. energy: -0.730 local terms energy: -267.929654 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -845.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.780744 (E_RNA) where: Base-Base interactions energy: -582.306 where: short stacking energy: -254.523 Base-Backbone interact. energy: 0.229 local terms energy: -263.703472 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -31.798 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -710.817305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.817305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.817305 (E_RNA) where: Base-Base interactions energy: -476.853 where: short stacking energy: -192.270 Base-Backbone interact. energy: -1.521 local terms energy: -232.443362 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -61.997 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -671.722840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.722840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.722840 (E_RNA) where: Base-Base interactions energy: -457.143 where: short stacking energy: -191.473 Base-Backbone interact. energy: -0.463 local terms energy: -214.116763 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -46.912 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: 409 Temperature: 1.200000 Total energy: -629.765817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.765817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.765817 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -179.565 Base-Backbone interact. energy: 2.271 local terms energy: -208.034284 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -469.221159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221159 (E_RNA) where: Base-Base interactions energy: -278.013 where: short stacking energy: -135.849 Base-Backbone interact. energy: -1.493 local terms energy: -189.714959 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -298.287580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.287580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.287580 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -78.643 Base-Backbone interact. energy: -1.988 local terms energy: -154.151044 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -259.570617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.570617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570617 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -76.445 Base-Backbone interact. energy: -1.286 local terms energy: -125.180658 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 8.264 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -876.742850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.742850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.742850 (E_RNA) where: Base-Base interactions energy: -610.884 where: short stacking energy: -259.280 Base-Backbone interact. energy: -0.224 local terms energy: -265.634962 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -879.055653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.055653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.055653 (E_RNA) where: Base-Base interactions energy: -611.849 where: short stacking energy: -252.756 Base-Backbone interact. energy: -0.968 local terms energy: -266.238041 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -83.684 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -852.412489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.412489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.412489 (E_RNA) where: Base-Base interactions energy: -591.913 where: short stacking energy: -258.546 Base-Backbone interact. energy: 0.229 local terms energy: -260.727822 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -862.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.999993 (E_RNA) where: Base-Base interactions energy: -587.351 where: short stacking energy: -260.403 Base-Backbone interact. energy: -0.763 local terms energy: -274.886770 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -79.223 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -704.952069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.952069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.952069 (E_RNA) where: Base-Base interactions energy: -462.173 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.849 local terms energy: -241.929267 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -713.418165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.418165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.418165 (E_RNA) where: Base-Base interactions energy: -475.304 where: short stacking energy: -216.594 Base-Backbone interact. energy: 2.375 local terms energy: -240.488616 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -642.609264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.609264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.609264 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -176.524 Base-Backbone interact. energy: -1.255 local terms energy: -202.290346 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -463.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.627124 (E_RNA) where: Base-Base interactions energy: -294.548 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.931 local terms energy: -168.147741 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -343.595236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.595236 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -99.758 Base-Backbone interact. energy: 3.272 local terms energy: -160.108841 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -13.221 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: 410 Temperature: 1.350000 Total energy: -204.984044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.984044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.984044 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -50.619 Base-Backbone interact. energy: 3.971 local terms energy: -148.164080 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -871.963530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.963530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.963530 (E_RNA) where: Base-Base interactions energy: -595.076 where: short stacking energy: -244.825 Base-Backbone interact. energy: 0.929 local terms energy: -277.816253 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -79.542 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: 411 Temperature: 0.950000 Total energy: -870.171818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.171818 (E_RNA) where: Base-Base interactions energy: -593.642 where: short stacking energy: -263.597 Base-Backbone interact. energy: -2.333 local terms energy: -274.197108 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -80.982 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: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -864.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.605650 (E_RNA) where: Base-Base interactions energy: -603.920 where: short stacking energy: -241.915 Base-Backbone interact. energy: -0.266 local terms energy: -260.419682 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -81.226 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -839.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.752492 (E_RNA) where: Base-Base interactions energy: -568.061 where: short stacking energy: -238.160 Base-Backbone interact. energy: -0.022 local terms energy: -271.669227 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -719.209990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.209990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.209990 (E_RNA) where: Base-Base interactions energy: -488.615 where: short stacking energy: -207.924 Base-Backbone interact. energy: -2.944 local terms energy: -227.651552 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -641.505338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.505338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.505338 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -188.318 Base-Backbone interact. energy: -0.512 local terms energy: -227.179103 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -47.756 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -671.689924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.689924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689924 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -179.867 Base-Backbone interact. energy: 0.233 local terms energy: -216.287996 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -45.451 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -486.690354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690354 (E_RNA) where: Base-Base interactions energy: -305.226 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.992 local terms energy: -180.472653 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -32.921 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -306.378669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378669 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -89.411 Base-Backbone interact. energy: -2.606 local terms energy: -126.919447 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -219.152684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.152684 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.678 local terms energy: -150.724416 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: 5.427 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -872.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.701548 (E_RNA) where: Base-Base interactions energy: -596.822 where: short stacking energy: -257.337 Base-Backbone interact. energy: -0.027 local terms energy: -275.852271 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -80.688 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -877.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.388311 (E_RNA) where: Base-Base interactions energy: -601.899 where: short stacking energy: -264.447 Base-Backbone interact. energy: -0.110 local terms energy: -275.379128 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -79.799 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -856.968494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.968494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.968494 (E_RNA) where: Base-Base interactions energy: -587.735 where: short stacking energy: -256.521 Base-Backbone interact. energy: -1.583 local terms energy: -267.650570 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -849.220174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.220174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.220174 (E_RNA) where: Base-Base interactions energy: -592.698 where: short stacking energy: -249.949 Base-Backbone interact. energy: 0.544 local terms energy: -257.066684 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -37.567 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -709.918071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918071 (E_RNA) where: Base-Base interactions energy: -463.070 where: short stacking energy: -209.315 Base-Backbone interact. energy: -0.604 local terms energy: -246.244128 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -67.028 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -663.212052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.212052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.212052 (E_RNA) where: Base-Base interactions energy: -449.610 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.415 local terms energy: -213.187468 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -43.570 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -659.139409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.139409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.139409 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -202.507 Base-Backbone interact. energy: 0.261 local terms energy: -208.829697 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -54.720 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -487.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211287 (E_RNA) where: Base-Base interactions energy: -294.156 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.429 local terms energy: -192.626900 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -33.819 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -313.712740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.712740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.712740 (E_RNA) where: Base-Base interactions energy: -162.639 where: short stacking energy: -93.728 Base-Backbone interact. energy: -1.337 local terms energy: -149.736286 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -214.125787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125787 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -54.329 Base-Backbone interact. energy: 0.186 local terms energy: -143.537857 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: 6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -861.130566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.130566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.130566 (E_RNA) where: Base-Base interactions energy: -578.378 where: short stacking energy: -248.968 Base-Backbone interact. energy: -0.897 local terms energy: -281.855495 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -79.718 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -868.256270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.256270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.256270 (E_RNA) where: Base-Base interactions energy: -589.860 where: short stacking energy: -243.862 Base-Backbone interact. energy: -0.197 local terms energy: -278.198684 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -79.327 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -850.543938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.543938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.543938 (E_RNA) where: Base-Base interactions energy: -591.879 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.228 local terms energy: -258.436609 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -78.247 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: 413 Temperature: 1.050000 Total energy: -860.053131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.053131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.053131 (E_RNA) where: Base-Base interactions energy: -584.933 where: short stacking energy: -249.661 Base-Backbone interact. energy: 0.255 local terms energy: -275.375366 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -40.527 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -717.118900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.118900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.118900 (E_RNA) where: Base-Base interactions energy: -499.798 where: short stacking energy: -213.868 Base-Backbone interact. energy: 0.586 local terms energy: -217.907744 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -654.599861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.599861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.599861 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -178.999 Base-Backbone interact. energy: 0.189 local terms energy: -226.120798 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -657.486506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.486506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.486506 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -184.010 Base-Backbone interact. energy: -1.879 local terms energy: -218.956566 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -56.924 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: 413 Temperature: 1.250000 Total energy: -522.084627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.084627 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -137.846 Base-Backbone interact. energy: -2.129 local terms energy: -187.257047 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -370.947650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947650 (E_RNA) where: Base-Base interactions energy: -193.100 where: short stacking energy: -93.283 Base-Backbone interact. energy: -0.699 local terms energy: -177.148954 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -27.404 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -221.527382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.527382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527382 (E_RNA) where: Base-Base interactions energy: -89.172 where: short stacking energy: -88.772 Base-Backbone interact. energy: 0.479 local terms energy: -132.834146 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: 8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -880.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.366422 (E_RNA) where: Base-Base interactions energy: -598.293 where: short stacking energy: -256.074 Base-Backbone interact. energy: -1.076 local terms energy: -280.997575 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -83.330 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -865.151152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.151152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.151152 (E_RNA) where: Base-Base interactions energy: -591.665 where: short stacking energy: -263.187 Base-Backbone interact. energy: -0.590 local terms energy: -272.895473 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -845.200164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.200164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.200164 (E_RNA) where: Base-Base interactions energy: -583.136 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.006 local terms energy: -262.058533 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -79.685 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -844.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.739313 (E_RNA) where: Base-Base interactions energy: -589.623 where: short stacking energy: -249.818 Base-Backbone interact. energy: -0.622 local terms energy: -254.494704 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -740.539329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.539329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.539329 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -207.667 Base-Backbone interact. energy: -2.273 local terms energy: -239.220641 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -57.535 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -636.560534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.560534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.560534 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -181.967 Base-Backbone interact. energy: 2.155 local terms energy: -218.688629 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -613.266791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.266791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266791 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -184.196 Base-Backbone interact. energy: -1.253 local terms energy: -211.501820 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -26.157 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -492.113223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.113223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113223 (E_RNA) where: Base-Base interactions energy: -301.755 where: short stacking energy: -130.554 Base-Backbone interact. energy: -1.917 local terms energy: -188.440996 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -26.454 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -334.870791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.870791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.870791 (E_RNA) where: Base-Base interactions energy: -174.399 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.449 local terms energy: -160.022404 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -20.007 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: 414 Temperature: 1.350000 Total energy: -241.193193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.193193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193193 (E_RNA) where: Base-Base interactions energy: -91.940 where: short stacking energy: -63.724 Base-Backbone interact. energy: 0.484 local terms energy: -149.737276 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -875.844373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.844373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.844373 (E_RNA) where: Base-Base interactions energy: -612.864 where: short stacking energy: -270.150 Base-Backbone interact. energy: -1.554 local terms energy: -261.426484 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -81.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -863.713248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.713248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.713248 (E_RNA) where: Base-Base interactions energy: -602.653 where: short stacking energy: -242.762 Base-Backbone interact. energy: 0.342 local terms energy: -261.402095 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -852.990551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.990551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.990551 (E_RNA) where: Base-Base interactions energy: -585.974 where: short stacking energy: -255.543 Base-Backbone interact. energy: 0.456 local terms energy: -267.472644 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -78.034 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -842.752781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.752781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.752781 (E_RNA) where: Base-Base interactions energy: -579.774 where: short stacking energy: -233.413 Base-Backbone interact. energy: 0.197 local terms energy: -263.175262 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -760.078453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.078453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.078453 (E_RNA) where: Base-Base interactions energy: -531.205 where: short stacking energy: -225.037 Base-Backbone interact. energy: -1.063 local terms energy: -227.810300 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -62.865 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -646.223287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.223287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.223287 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -191.553 Base-Backbone interact. energy: -0.088 local terms energy: -212.073393 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -652.340321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.340321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340321 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -197.212 Base-Backbone interact. energy: 3.607 local terms energy: -237.338810 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -447.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418335 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.800 local terms energy: -180.530088 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -23.621 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -356.909505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909505 (E_RNA) where: Base-Base interactions energy: -196.964 where: short stacking energy: -86.069 Base-Backbone interact. energy: 0.108 local terms energy: -160.053461 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -3.576 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: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -247.503827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.503827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.503827 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -55.522 Base-Backbone interact. energy: -0.656 local terms energy: -139.370394 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -28.814 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -885.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.714206 (E_RNA) where: Base-Base interactions energy: -590.457 where: short stacking energy: -264.867 Base-Backbone interact. energy: -1.906 local terms energy: -293.351078 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -84.334 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -849.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.890710 (E_RNA) where: Base-Base interactions energy: -589.423 where: short stacking energy: -235.921 Base-Backbone interact. energy: -1.277 local terms energy: -259.190565 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -844.324246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.324246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.324246 (E_RNA) where: Base-Base interactions energy: -573.179 where: short stacking energy: -245.302 Base-Backbone interact. energy: -0.053 local terms energy: -271.092321 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -80.940 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -862.082885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.082885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.082885 (E_RNA) where: Base-Base interactions energy: -591.409 where: short stacking energy: -235.130 Base-Backbone interact. energy: -1.119 local terms energy: -269.554790 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -79.557 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -754.123937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.123937 (E_RNA) where: Base-Base interactions energy: -508.158 where: short stacking energy: -221.338 Base-Backbone interact. energy: 2.608 local terms energy: -248.574645 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -666.868184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.868184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.868184 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.812 local terms energy: -227.542918 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -55.072 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: 416 Temperature: 1.200000 Total energy: -625.806907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.806907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.806907 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.422 local terms energy: -218.110053 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -432.622082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.622082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622082 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.289 local terms energy: -178.636945 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -29.226 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: 416 Temperature: 1.300000 Total energy: -341.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.576359 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.906 local terms energy: -154.038190 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -214.050236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.050236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.050236 (E_RNA) where: Base-Base interactions energy: -75.128 where: short stacking energy: -75.128 Base-Backbone interact. energy: 3.416 local terms energy: -142.338999 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -897.499577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.499577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.499577 (E_RNA) where: Base-Base interactions energy: -612.504 where: short stacking energy: -255.398 Base-Backbone interact. energy: -0.210 local terms energy: -284.785196 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -77.795 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -866.630972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.630972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.630972 (E_RNA) where: Base-Base interactions energy: -593.687 where: short stacking energy: -259.830 Base-Backbone interact. energy: -0.889 local terms energy: -272.054465 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -861.236043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.236043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.236043 (E_RNA) where: Base-Base interactions energy: -587.878 where: short stacking energy: -246.815 Base-Backbone interact. energy: -0.189 local terms energy: -273.169056 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -78.209 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -848.909189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.909189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.909189 (E_RNA) where: Base-Base interactions energy: -590.465 where: short stacking energy: -255.542 Base-Backbone interact. energy: -0.378 local terms energy: -258.066312 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.542 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -742.783218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.783218 (E_RNA) where: Base-Base interactions energy: -507.683 where: short stacking energy: -214.470 Base-Backbone interact. energy: -0.462 local terms energy: -234.638670 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -684.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.120032 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.712 local terms energy: -237.702908 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -55.710 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -614.764448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764448 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -184.298 Base-Backbone interact. energy: -0.892 local terms energy: -206.178314 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.011 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -443.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.995796 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.684 local terms energy: -179.421522 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -26.491 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -328.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949456 (E_RNA) where: Base-Base interactions energy: -169.426 where: short stacking energy: -100.022 Base-Backbone interact. energy: 3.159 local terms energy: -162.683011 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -10.851 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -210.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.726025 (E_RNA) where: Base-Base interactions energy: -66.765 where: short stacking energy: -66.850 Base-Backbone interact. energy: 1.818 local terms energy: -145.778898 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -883.287585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.287585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.287585 (E_RNA) where: Base-Base interactions energy: -597.388 where: short stacking energy: -265.556 Base-Backbone interact. energy: -0.598 local terms energy: -285.301727 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -86.458 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -862.868110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.868110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.868110 (E_RNA) where: Base-Base interactions energy: -580.439 where: short stacking energy: -245.009 Base-Backbone interact. energy: -0.884 local terms energy: -281.545211 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -78.846 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -836.538340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.538340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.538340 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -237.106 Base-Backbone interact. energy: -0.120 local terms energy: -261.980169 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -76.009 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -826.055917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.055917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.055917 (E_RNA) where: Base-Base interactions energy: -578.909 where: short stacking energy: -242.566 Base-Backbone interact. energy: -0.562 local terms energy: -246.584150 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -71.268 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -741.785759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.785759 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -209.317 Base-Backbone interact. energy: -0.598 local terms energy: -238.493485 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -680.840294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.840294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.840294 (E_RNA) where: Base-Base interactions energy: -457.074 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.909 local terms energy: -222.856707 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -52.698 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -631.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.478571 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.772 local terms energy: -212.638088 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.523 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -431.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590006 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -132.059 Base-Backbone interact. energy: 0.174 local terms energy: -169.742376 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -25.068 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -340.814521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.814521 (E_RNA) where: Base-Base interactions energy: -182.588 where: short stacking energy: -79.962 Base-Backbone interact. energy: 1.322 local terms energy: -159.549204 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -200.551404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551404 (E_RNA) where: Base-Base interactions energy: -75.844 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.578 local terms energy: -124.129376 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -871.291462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.291462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.291462 (E_RNA) where: Base-Base interactions energy: -601.842 where: short stacking energy: -253.042 Base-Backbone interact. energy: -0.379 local terms energy: -269.070400 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -36.786 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -862.088125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.088125 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -253.704 Base-Backbone interact. energy: -0.121 local terms energy: -275.234767 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -74.417 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -817.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.447424 (E_RNA) where: Base-Base interactions energy: -560.051 where: short stacking energy: -226.625 Base-Backbone interact. energy: -0.853 local terms energy: -256.543352 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -828.558837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.558837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.558837 (E_RNA) where: Base-Base interactions energy: -568.643 where: short stacking energy: -233.292 Base-Backbone interact. energy: -0.146 local terms energy: -259.770163 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -36.481 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -735.573721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.573721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.573721 (E_RNA) where: Base-Base interactions energy: -492.173 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.192 local terms energy: -243.209372 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -62.779 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -686.670363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.670363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670363 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -206.397 Base-Backbone interact. energy: 0.470 local terms energy: -218.406570 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.518 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -610.214320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214320 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -183.883 Base-Backbone interact. energy: 1.283 local terms energy: -202.853984 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -53.344 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -448.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524182 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -133.548 Base-Backbone interact. energy: -1.362 local terms energy: -181.891619 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -355.543884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.543884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.543884 (E_RNA) where: Base-Base interactions energy: -199.602 where: short stacking energy: -92.650 Base-Backbone interact. energy: 0.603 local terms energy: -156.544711 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -246.796360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.796360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.796360 (E_RNA) where: Base-Base interactions energy: -105.278 where: short stacking energy: -75.300 Base-Backbone interact. energy: -1.678 local terms energy: -139.839956 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: 1.653 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -888.630351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.630351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.630351 (E_RNA) where: Base-Base interactions energy: -607.944 where: short stacking energy: -256.269 Base-Backbone interact. energy: 2.649 local terms energy: -283.335562 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -882.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.247055 (E_RNA) where: Base-Base interactions energy: -608.491 where: short stacking energy: -271.090 Base-Backbone interact. energy: -0.766 local terms energy: -272.990129 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -837.657529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.657529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.657529 (E_RNA) where: Base-Base interactions energy: -584.109 where: short stacking energy: -231.731 Base-Backbone interact. energy: -0.292 local terms energy: -253.256599 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -806.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.276640 (E_RNA) where: Base-Base interactions energy: -545.941 where: short stacking energy: -224.592 Base-Backbone interact. energy: -0.034 local terms energy: -260.301766 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -72.127 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -719.690525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.690525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.690525 (E_RNA) where: Base-Base interactions energy: -494.204 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.789 local terms energy: -224.697474 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -697.288212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.288212 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -194.019 Base-Backbone interact. energy: 0.075 local terms energy: -242.477238 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -611.984831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.984831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.984831 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -171.820 Base-Backbone interact. energy: 0.857 local terms energy: -216.340660 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -46.919 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -435.485703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.485703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.485703 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -132.113 Base-Backbone interact. energy: 0.837 local terms energy: -175.530145 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -412.353628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.353628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.353628 (E_RNA) where: Base-Base interactions energy: -248.567 where: short stacking energy: -118.649 Base-Backbone interact. energy: 1.413 local terms energy: -165.199557 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -21.688 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: 420 Temperature: 1.350000 Total energy: -205.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.584013 (E_RNA) where: Base-Base interactions energy: -65.654 where: short stacking energy: -58.470 Base-Backbone interact. energy: -1.386 local terms energy: -138.544587 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: 4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -878.796849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.796849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.796849 (E_RNA) where: Base-Base interactions energy: -598.485 where: short stacking energy: -265.551 Base-Backbone interact. energy: 0.034 local terms energy: -280.346114 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -861.630789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.630789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.630789 (E_RNA) where: Base-Base interactions energy: -588.006 where: short stacking energy: -261.506 Base-Backbone interact. energy: -0.483 local terms energy: -273.141672 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -77.965 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -863.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.381489 (E_RNA) where: Base-Base interactions energy: -618.084 where: short stacking energy: -249.397 Base-Backbone interact. energy: 3.519 local terms energy: -248.816684 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -79.309 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -822.790232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.790232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.790232 (E_RNA) where: Base-Base interactions energy: -555.290 where: short stacking energy: -213.011 Base-Backbone interact. energy: -0.265 local terms energy: -267.235628 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -40.048 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -735.314175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.314175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.314175 (E_RNA) where: Base-Base interactions energy: -506.595 where: short stacking energy: -227.243 Base-Backbone interact. energy: -1.645 local terms energy: -227.074318 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -62.862 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -729.211002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.211002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.211002 (E_RNA) where: Base-Base interactions energy: -493.686 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.511 local terms energy: -235.013704 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -57.500 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -601.328718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.328718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328718 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -174.544 Base-Backbone interact. energy: 0.276 local terms energy: -198.672395 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.153 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -434.125101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.125101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.125101 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.726 local terms energy: -182.501547 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -18.562 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: 421 Temperature: 1.300000 Total energy: -417.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.582058 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -125.595 Base-Backbone interact. energy: 0.099 local terms energy: -161.349930 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -219.548629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.548629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.548629 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -56.288 Base-Backbone interact. energy: -2.362 local terms energy: -144.656366 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -885.645832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.645832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.645832 (E_RNA) where: Base-Base interactions energy: -616.594 where: short stacking energy: -273.823 Base-Backbone interact. energy: -0.058 local terms energy: -268.993872 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -83.848 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -881.816701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.816701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.816701 (E_RNA) where: Base-Base interactions energy: -605.569 where: short stacking energy: -281.052 Base-Backbone interact. energy: 0.110 local terms energy: -276.357744 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -86.319 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -843.467722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.467722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.467722 (E_RNA) where: Base-Base interactions energy: -583.540 where: short stacking energy: -242.864 Base-Backbone interact. energy: -0.785 local terms energy: -259.142840 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -70.770 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -815.583615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.583615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.583615 (E_RNA) where: Base-Base interactions energy: -567.301 where: short stacking energy: -220.829 Base-Backbone interact. energy: 1.082 local terms energy: -249.364499 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -69.780 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -746.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.719008 (E_RNA) where: Base-Base interactions energy: -507.730 where: short stacking energy: -225.596 Base-Backbone interact. energy: -0.303 local terms energy: -238.685371 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -65.558 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -733.335002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.335002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.335002 (E_RNA) where: Base-Base interactions energy: -501.486 where: short stacking energy: -202.966 Base-Backbone interact. energy: 0.545 local terms energy: -232.393932 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -630.870797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.870797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870797 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -184.920 Base-Backbone interact. energy: -0.762 local terms energy: -209.949967 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -43.315 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -475.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828075 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.529 local terms energy: -195.699051 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -31.439 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -383.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126706 (E_RNA) where: Base-Base interactions energy: -233.867 where: short stacking energy: -102.891 Base-Backbone interact. energy: -0.449 local terms energy: -148.810660 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -12.100 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -230.359231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.359231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.359231 (E_RNA) where: Base-Base interactions energy: -80.205 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.058 local terms energy: -150.095989 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -7.686 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: 423 Temperature: 0.900000 Total energy: -878.401984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.401984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.401984 (E_RNA) where: Base-Base interactions energy: -609.843 where: short stacking energy: -250.962 Base-Backbone interact. energy: 2.081 local terms energy: -270.639921 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -73.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -870.268128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.268128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.268128 (E_RNA) where: Base-Base interactions energy: -591.293 where: short stacking energy: -253.378 Base-Backbone interact. energy: -1.971 local terms energy: -277.004712 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -77.538 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -844.417813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.417813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.417813 (E_RNA) where: Base-Base interactions energy: -574.465 where: short stacking energy: -240.992 Base-Backbone interact. energy: -1.157 local terms energy: -268.796016 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -74.274 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -772.725202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.725202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.725202 (E_RNA) where: Base-Base interactions energy: -526.588 where: short stacking energy: -217.381 Base-Backbone interact. energy: 0.991 local terms energy: -247.128373 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -763.871923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.871923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.871923 (E_RNA) where: Base-Base interactions energy: -532.313 where: short stacking energy: -221.229 Base-Backbone interact. energy: -1.141 local terms energy: -230.417744 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -60.255 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -741.245288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.245288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.245288 (E_RNA) where: Base-Base interactions energy: -514.500 where: short stacking energy: -237.324 Base-Backbone interact. energy: -0.037 local terms energy: -226.707636 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -65.477 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -621.027874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.027874 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -178.076 Base-Backbone interact. energy: 1.140 local terms energy: -216.425144 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -56.543 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: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.435765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.435765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.435765 (E_RNA) where: Base-Base interactions energy: -297.129 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.414 local terms energy: -194.892580 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -414.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.078097 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.839 local terms energy: -166.936659 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -20.025 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: 423 Temperature: 1.350000 Total energy: -254.344054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344054 (E_RNA) where: Base-Base interactions energy: -125.539 where: short stacking energy: -76.324 Base-Backbone interact. energy: 1.227 local terms energy: -130.032130 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: 2.060 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -876.528107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.528107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.528107 (E_RNA) where: Base-Base interactions energy: -588.271 where: short stacking energy: -264.827 Base-Backbone interact. energy: -0.562 local terms energy: -287.695349 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -858.553837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.553837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.553837 (E_RNA) where: Base-Base interactions energy: -573.133 where: short stacking energy: -239.661 Base-Backbone interact. energy: 0.637 local terms energy: -286.057949 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -74.381 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -863.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.233498 (E_RNA) where: Base-Base interactions energy: -597.194 where: short stacking energy: -246.863 Base-Backbone interact. energy: -0.265 local terms energy: -265.774614 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -77.927 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -771.581044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.581044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.581044 (E_RNA) where: Base-Base interactions energy: -525.781 where: short stacking energy: -203.415 Base-Backbone interact. energy: -0.964 local terms energy: -244.835912 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -775.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.124862 (E_RNA) where: Base-Base interactions energy: -510.145 where: short stacking energy: -231.121 Base-Backbone interact. energy: -0.985 local terms energy: -263.995389 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -754.125836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.125836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.125836 (E_RNA) where: Base-Base interactions energy: -505.853 where: short stacking energy: -209.196 Base-Backbone interact. energy: -1.611 local terms energy: -246.661583 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -66.213 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -606.308144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308144 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -182.553 Base-Backbone interact. energy: 1.889 local terms energy: -217.260109 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -494.440333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.440333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.440333 (E_RNA) where: Base-Base interactions energy: -303.339 where: short stacking energy: -137.560 Base-Backbone interact. energy: 1.899 local terms energy: -193.000912 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -43.483 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -365.761189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.761189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.761189 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.470 local terms energy: -160.934960 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -226.490898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.490898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.490898 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -52.314 Base-Backbone interact. energy: 0.483 local terms energy: -145.152741 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: 10.072 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -880.528701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.528701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.528701 (E_RNA) where: Base-Base interactions energy: -607.829 where: short stacking energy: -265.900 Base-Backbone interact. energy: -0.605 local terms energy: -272.094038 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -84.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -867.343306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.343306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.343306 (E_RNA) where: Base-Base interactions energy: -614.091 where: short stacking energy: -244.956 Base-Backbone interact. energy: 0.008 local terms energy: -253.260749 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -79.314 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -845.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.824749 (E_RNA) where: Base-Base interactions energy: -577.279 where: short stacking energy: -243.861 Base-Backbone interact. energy: 0.322 local terms energy: -268.867510 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -79.018 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -771.637204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.637204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.637204 (E_RNA) where: Base-Base interactions energy: -514.692 where: short stacking energy: -226.149 Base-Backbone interact. energy: -0.344 local terms energy: -256.600988 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -773.225804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.225804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.225804 (E_RNA) where: Base-Base interactions energy: -533.647 where: short stacking energy: -211.423 Base-Backbone interact. energy: -0.960 local terms energy: -238.618817 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -69.630 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -657.859474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.859474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.859474 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -188.479 Base-Backbone interact. energy: -1.989 local terms energy: -218.712543 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -732.008674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.008674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.008674 (E_RNA) where: Base-Base interactions energy: -503.158 where: short stacking energy: -210.086 Base-Backbone interact. energy: -0.808 local terms energy: -228.042204 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -59.779 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: 425 Temperature: 1.250000 Total energy: -467.736364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736364 (E_RNA) where: Base-Base interactions energy: -280.629 where: short stacking energy: -135.586 Base-Backbone interact. energy: 1.147 local terms energy: -188.254565 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -37.604 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -346.407853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.407853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407853 (E_RNA) where: Base-Base interactions energy: -201.632 where: short stacking energy: -104.842 Base-Backbone interact. energy: -1.467 local terms energy: -143.308950 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -220.840088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.840088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.840088 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -71.676 Base-Backbone interact. energy: 2.500 local terms energy: -151.729115 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -3.673 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: 426 Temperature: 0.900000 Total energy: -884.115927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.115927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.115927 (E_RNA) where: Base-Base interactions energy: -608.724 where: short stacking energy: -255.199 Base-Backbone interact. energy: -0.588 local terms energy: -274.804594 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -79.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -859.985267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.985267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.985267 (E_RNA) where: Base-Base interactions energy: -590.292 where: short stacking energy: -245.166 Base-Backbone interact. energy: -0.652 local terms energy: -269.041270 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -76.697 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -848.380891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.380891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.380891 (E_RNA) where: Base-Base interactions energy: -586.035 where: short stacking energy: -249.077 Base-Backbone interact. energy: 0.609 local terms energy: -262.954673 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -759.128902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.128902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.128902 (E_RNA) where: Base-Base interactions energy: -505.361 where: short stacking energy: -220.196 Base-Backbone interact. energy: -1.305 local terms energy: -252.462792 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -69.671 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -754.197399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.197399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.197399 (E_RNA) where: Base-Base interactions energy: -516.425 where: short stacking energy: -221.009 Base-Backbone interact. energy: 2.349 local terms energy: -240.120908 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -651.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.499954 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -185.070 Base-Backbone interact. energy: -0.339 local terms energy: -213.842235 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -719.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.777720 (E_RNA) where: Base-Base interactions energy: -507.670 where: short stacking energy: -197.610 Base-Backbone interact. energy: -0.354 local terms energy: -211.753207 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -56.512 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -406.933795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.933795 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -108.473 Base-Backbone interact. energy: 1.136 local terms energy: -156.255867 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -12.173 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -370.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.684455 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.470 local terms energy: -172.922146 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -20.209 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: 426 Temperature: 1.350000 Total energy: -284.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.347130 (E_RNA) where: Base-Base interactions energy: -153.365 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.360 local terms energy: -130.622493 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: 13.936 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -885.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.156572 (E_RNA) where: Base-Base interactions energy: -594.054 where: short stacking energy: -254.295 Base-Backbone interact. energy: 0.577 local terms energy: -291.679672 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -853.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.871710 (E_RNA) where: Base-Base interactions energy: -587.330 where: short stacking energy: -240.073 Base-Backbone interact. energy: -0.454 local terms energy: -266.087887 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -75.620 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -840.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.269620 (E_RNA) where: Base-Base interactions energy: -594.411 where: short stacking energy: -253.718 Base-Backbone interact. energy: -0.588 local terms energy: -245.270756 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -775.160340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.160340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.160340 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -227.382 Base-Backbone interact. energy: -0.843 local terms energy: -254.584874 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -63.897 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -710.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.235288 (E_RNA) where: Base-Base interactions energy: -492.588 where: short stacking energy: -209.976 Base-Backbone interact. energy: -0.496 local terms energy: -217.151210 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -60.336 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -712.707684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.707684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.707684 (E_RNA) where: Base-Base interactions energy: -462.767 where: short stacking energy: -206.668 Base-Backbone interact. energy: -1.494 local terms energy: -248.446438 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -655.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.656544 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.631 local terms energy: -209.836488 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -57.850 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: 427 Temperature: 1.250000 Total energy: -421.234195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.234195 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -125.021 Base-Backbone interact. energy: -0.247 local terms energy: -165.731426 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -23.137 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -349.079375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.079375 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.587 local terms energy: -145.431301 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -269.257013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.257013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.257013 (E_RNA) where: Base-Base interactions energy: -121.921 where: short stacking energy: -83.368 Base-Backbone interact. energy: -0.809 local terms energy: -146.527547 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -894.738219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.738219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.738219 (E_RNA) where: Base-Base interactions energy: -596.462 where: short stacking energy: -261.669 Base-Backbone interact. energy: -0.427 local terms energy: -297.848865 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -85.127 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -858.922632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.922632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.922632 (E_RNA) where: Base-Base interactions energy: -588.006 where: short stacking energy: -259.839 Base-Backbone interact. energy: -0.598 local terms energy: -270.318945 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -84.249 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -811.937115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.937115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.937115 (E_RNA) where: Base-Base interactions energy: -559.305 where: short stacking energy: -235.809 Base-Backbone interact. energy: -1.693 local terms energy: -250.938225 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -839.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.634096 (E_RNA) where: Base-Base interactions energy: -569.816 where: short stacking energy: -242.879 Base-Backbone interact. energy: -0.668 local terms energy: -269.150460 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -79.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -706.843790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.843790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.843790 (E_RNA) where: Base-Base interactions energy: -469.557 where: short stacking energy: -203.867 Base-Backbone interact. energy: 0.590 local terms energy: -237.876302 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -62.640 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -700.727694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.727694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.727694 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -198.347 Base-Backbone interact. energy: -2.832 local terms energy: -214.738597 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -642.791162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.791162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.791162 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.948 local terms energy: -205.799011 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -53.682 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -364.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.395329 (E_RNA) where: Base-Base interactions energy: -187.762 where: short stacking energy: -124.651 Base-Backbone interact. energy: 1.831 local terms energy: -178.464924 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -26.214 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -303.974516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.974516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.974516 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.851 local terms energy: -145.476654 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -26.686 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -320.012886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.012886 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -80.593 Base-Backbone interact. energy: 1.661 local terms energy: -158.771102 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -886.436567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.436567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.436567 (E_RNA) where: Base-Base interactions energy: -596.544 where: short stacking energy: -261.552 Base-Backbone interact. energy: -0.367 local terms energy: -289.525662 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -87.836 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -861.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.151418 (E_RNA) where: Base-Base interactions energy: -594.006 where: short stacking energy: -260.106 Base-Backbone interact. energy: -0.929 local terms energy: -266.216420 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -77.317 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -796.509346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.509346 (E_RNA) where: Base-Base interactions energy: -522.591 where: short stacking energy: -225.879 Base-Backbone interact. energy: -0.195 local terms energy: -273.723811 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -833.524132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.524132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.524132 (E_RNA) where: Base-Base interactions energy: -577.444 where: short stacking energy: -236.891 Base-Backbone interact. energy: -0.391 local terms energy: -255.688205 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -76.499 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -723.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.678489 (E_RNA) where: Base-Base interactions energy: -496.921 where: short stacking energy: -206.941 Base-Backbone interact. energy: -1.092 local terms energy: -225.665762 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -62.450 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -685.890238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.890238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.890238 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -196.816 Base-Backbone interact. energy: -1.099 local terms energy: -229.493131 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -63.034 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: 429 Temperature: 1.200000 Total energy: -626.279988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.279988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.279988 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -183.100 Base-Backbone interact. energy: 0.353 local terms energy: -225.239908 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -55.542 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -333.698429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698429 (E_RNA) where: Base-Base interactions energy: -172.076 where: short stacking energy: -105.581 Base-Backbone interact. energy: -1.034 local terms energy: -160.588612 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -333.852639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852639 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -84.116 Base-Backbone interact. energy: -1.212 local terms energy: -148.723230 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -347.423208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423208 (E_RNA) where: Base-Base interactions energy: -173.743 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.926 local terms energy: -172.754478 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -905.402417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.402417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.402417 (E_RNA) where: Base-Base interactions energy: -622.362 where: short stacking energy: -265.646 Base-Backbone interact. energy: -0.610 local terms energy: -282.430431 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -84.106 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -856.607130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.607130 (E_RNA) where: Base-Base interactions energy: -584.839 where: short stacking energy: -247.388 Base-Backbone interact. energy: -0.031 local terms energy: -271.736597 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -80.391 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -843.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.811611 (E_RNA) where: Base-Base interactions energy: -581.431 where: short stacking energy: -232.351 Base-Backbone interact. energy: -0.144 local terms energy: -262.236427 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -769.077581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.077581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.077581 (E_RNA) where: Base-Base interactions energy: -534.559 where: short stacking energy: -229.953 Base-Backbone interact. energy: 0.399 local terms energy: -234.917355 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -732.656765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.656765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.656765 (E_RNA) where: Base-Base interactions energy: -499.763 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.925 local terms energy: -231.969342 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -69.109 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -711.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.303449 (E_RNA) where: Base-Base interactions energy: -478.874 where: short stacking energy: -205.328 Base-Backbone interact. energy: 0.132 local terms energy: -232.561420 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -57.260 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -627.856084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.856084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.856084 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -178.577 Base-Backbone interact. energy: -1.004 local terms energy: -209.737805 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -305.058344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.058344 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.254 local terms energy: -146.426261 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -352.966206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966206 (E_RNA) where: Base-Base interactions energy: -172.355 where: short stacking energy: -91.353 Base-Backbone interact. energy: 1.063 local terms energy: -181.674301 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -11.174 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -348.920684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920684 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -79.281 Base-Backbone interact. energy: 1.155 local terms energy: -149.915630 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -904.116114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.116114 (E_RNA) where: Base-Base interactions energy: -627.126 where: short stacking energy: -270.491 Base-Backbone interact. energy: -1.462 local terms energy: -275.527919 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -86.312 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -862.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.901340 (E_RNA) where: Base-Base interactions energy: -609.336 where: short stacking energy: -264.024 Base-Backbone interact. energy: -0.248 local terms energy: -253.316970 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -80.240 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -834.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.981399 (E_RNA) where: Base-Base interactions energy: -572.663 where: short stacking energy: -249.989 Base-Backbone interact. energy: -0.064 local terms energy: -262.254082 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -76.990 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -777.302360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.302360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.302360 (E_RNA) where: Base-Base interactions energy: -521.849 where: short stacking energy: -228.555 Base-Backbone interact. energy: -1.117 local terms energy: -254.336579 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -758.260147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.260147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.260147 (E_RNA) where: Base-Base interactions energy: -518.510 where: short stacking energy: -217.943 Base-Backbone interact. energy: -0.679 local terms energy: -239.070839 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -686.415059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.415059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.415059 (E_RNA) where: Base-Base interactions energy: -465.775 where: short stacking energy: -203.612 Base-Backbone interact. energy: -1.951 local terms energy: -218.689323 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -61.791 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -632.288042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.288042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.288042 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -183.802 Base-Backbone interact. energy: -0.471 local terms energy: -217.337096 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -40.711 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -366.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172961 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -102.257 Base-Backbone interact. energy: 0.546 local terms energy: -167.713651 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -13.721 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: 431 Temperature: 1.300000 Total energy: -308.769755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.769755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769755 (E_RNA) where: Base-Base interactions energy: -161.320 where: short stacking energy: -78.907 Base-Backbone interact. energy: 2.352 local terms energy: -149.801430 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -326.977734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.977734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.977734 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.775 local terms energy: -137.391355 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -903.380094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.380094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.380094 (E_RNA) where: Base-Base interactions energy: -609.557 where: short stacking energy: -253.619 Base-Backbone interact. energy: -3.419 local terms energy: -290.404304 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -853.060195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.060195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.060195 (E_RNA) where: Base-Base interactions energy: -591.725 where: short stacking energy: -256.475 Base-Backbone interact. energy: 0.870 local terms energy: -262.204783 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -76.178 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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -860.686460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.686460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.686460 (E_RNA) where: Base-Base interactions energy: -602.806 where: short stacking energy: -247.115 Base-Backbone interact. energy: 0.134 local terms energy: -258.015053 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -78.551 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -765.956232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.956232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.956232 (E_RNA) where: Base-Base interactions energy: -523.460 where: short stacking energy: -224.439 Base-Backbone interact. energy: -1.931 local terms energy: -240.564793 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -66.050 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -783.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.902625 (E_RNA) where: Base-Base interactions energy: -544.528 where: short stacking energy: -230.395 Base-Backbone interact. energy: -1.363 local terms energy: -238.011193 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -730.971297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.971297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.971297 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -200.391 Base-Backbone interact. energy: -1.256 local terms energy: -246.307903 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -27.581 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -639.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789387 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.086 local terms energy: -208.708774 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -388.802646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.802646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.802646 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -112.298 Base-Backbone interact. energy: 0.761 local terms energy: -167.532252 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -16.487 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -313.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.677844 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -74.525 Base-Backbone interact. energy: 1.730 local terms energy: -149.403186 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 2.516 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: 432 Temperature: 1.350000 Total energy: -279.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217718 (E_RNA) where: Base-Base interactions energy: -128.834 where: short stacking energy: -58.329 Base-Backbone interact. energy: 0.289 local terms energy: -150.672747 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -0.359 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -904.003149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.003149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.003149 (E_RNA) where: Base-Base interactions energy: -623.396 where: short stacking energy: -271.848 Base-Backbone interact. energy: -0.047 local terms energy: -280.559697 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -84.031 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -857.742210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.742210 (E_RNA) where: Base-Base interactions energy: -593.242 where: short stacking energy: -240.640 Base-Backbone interact. energy: -0.714 local terms energy: -263.786180 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -71.144 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -828.789733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.789733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.789733 (E_RNA) where: Base-Base interactions energy: -573.845 where: short stacking energy: -251.180 Base-Backbone interact. energy: -0.259 local terms energy: -254.686002 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -79.232 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -799.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.169323 (E_RNA) where: Base-Base interactions energy: -554.967 where: short stacking energy: -225.028 Base-Backbone interact. energy: -0.287 local terms energy: -243.915352 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -68.963 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: 433 Temperature: 1.100000 Total energy: -752.819800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.819800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.819800 (E_RNA) where: Base-Base interactions energy: -510.737 where: short stacking energy: -218.395 Base-Backbone interact. energy: -0.529 local terms energy: -241.553144 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -65.083 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -723.149498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.149498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.149498 (E_RNA) where: Base-Base interactions energy: -481.436 where: short stacking energy: -197.882 Base-Backbone interact. energy: -0.552 local terms energy: -241.161947 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -629.979281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.979281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.979281 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.772 local terms energy: -199.113442 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -359.553338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553338 (E_RNA) where: Base-Base interactions energy: -202.520 where: short stacking energy: -116.306 Base-Backbone interact. energy: -2.471 local terms energy: -154.562367 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -19.369 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -308.572555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.572555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.572555 (E_RNA) where: Base-Base interactions energy: -151.688 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.581 local terms energy: -156.303366 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -16.238 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -261.792890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.792890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.792890 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -80.088 Base-Backbone interact. energy: -1.330 local terms energy: -132.368965 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.988 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -896.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.070065 (E_RNA) where: Base-Base interactions energy: -611.382 where: short stacking energy: -252.382 Base-Backbone interact. energy: 0.564 local terms energy: -285.252746 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -83.470 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -851.389839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.389839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.389839 (E_RNA) where: Base-Base interactions energy: -581.954 where: short stacking energy: -237.439 Base-Backbone interact. energy: -0.628 local terms energy: -268.807992 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -809.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.664303 (E_RNA) where: Base-Base interactions energy: -551.465 where: short stacking energy: -241.160 Base-Backbone interact. energy: 0.044 local terms energy: -258.242920 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -77.540 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -821.752016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.752016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.752016 (E_RNA) where: Base-Base interactions energy: -570.601 where: short stacking energy: -230.746 Base-Backbone interact. energy: 0.860 local terms energy: -252.010928 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -765.861168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.861168 (E_RNA) where: Base-Base interactions energy: -528.809 where: short stacking energy: -222.984 Base-Backbone interact. energy: 1.263 local terms energy: -238.315498 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -65.354 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -729.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.383583 (E_RNA) where: Base-Base interactions energy: -506.925 where: short stacking energy: -202.040 Base-Backbone interact. energy: -0.240 local terms energy: -222.218515 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -56.219 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -603.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926725 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.828 local terms energy: -211.215824 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -43.500 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -352.030488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030488 (E_RNA) where: Base-Base interactions energy: -205.189 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.389 local terms energy: -146.452600 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -356.322387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322387 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -112.901 Base-Backbone interact. energy: 0.324 local terms energy: -181.153478 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -14.337 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -256.009238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.009238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.009238 (E_RNA) where: Base-Base interactions energy: -119.901 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.224 local terms energy: -135.884213 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -891.539168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.539168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.539168 (E_RNA) where: Base-Base interactions energy: -612.750 where: short stacking energy: -257.187 Base-Backbone interact. energy: -1.740 local terms energy: -277.049085 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -78.678 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -854.395078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.395078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.395078 (E_RNA) where: Base-Base interactions energy: -586.966 where: short stacking energy: -243.017 Base-Backbone interact. energy: -0.774 local terms energy: -266.654792 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -74.351 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: 435 Temperature: 1.000000 Total energy: -821.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.309618 (E_RNA) where: Base-Base interactions energy: -568.185 where: short stacking energy: -235.518 Base-Backbone interact. energy: -0.531 local terms energy: -252.593432 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -76.291 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -811.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.929180 (E_RNA) where: Base-Base interactions energy: -563.401 where: short stacking energy: -230.404 Base-Backbone interact. energy: 0.208 local terms energy: -248.736830 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -735.259513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.259513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.259513 (E_RNA) where: Base-Base interactions energy: -501.481 where: short stacking energy: -206.128 Base-Backbone interact. energy: -1.027 local terms energy: -232.751732 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -701.944782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.944782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.944782 (E_RNA) where: Base-Base interactions energy: -483.688 where: short stacking energy: -203.202 Base-Backbone interact. energy: -0.985 local terms energy: -217.271388 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -54.713 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -582.743981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743981 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.617 local terms energy: -205.131855 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -29.478 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -356.175387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.175387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.175387 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -102.914 Base-Backbone interact. energy: -3.160 local terms energy: -184.958490 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -338.843368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.843368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.843368 (E_RNA) where: Base-Base interactions energy: -182.920 where: short stacking energy: -86.377 Base-Backbone interact. energy: -0.896 local terms energy: -155.027902 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -17.582 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -252.607395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.607395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.607395 (E_RNA) where: Base-Base interactions energy: -107.498 where: short stacking energy: -62.067 Base-Backbone interact. energy: 0.106 local terms energy: -145.215012 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: 9.180 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -867.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.485697 (E_RNA) where: Base-Base interactions energy: -600.261 where: short stacking energy: -256.391 Base-Backbone interact. energy: -0.988 local terms energy: -266.236581 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -35.291 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -854.366454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.366454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.366454 (E_RNA) where: Base-Base interactions energy: -574.938 where: short stacking energy: -251.386 Base-Backbone interact. energy: -1.753 local terms energy: -277.674998 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -82.303 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -812.362078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.362078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362078 (E_RNA) where: Base-Base interactions energy: -546.214 where: short stacking energy: -225.105 Base-Backbone interact. energy: 0.804 local terms energy: -266.952608 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -818.805380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.805380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.805380 (E_RNA) where: Base-Base interactions energy: -564.250 where: short stacking energy: -242.336 Base-Backbone interact. energy: -1.604 local terms energy: -252.951212 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -30.933 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -777.701074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.701074 (E_RNA) where: Base-Base interactions energy: -536.633 where: short stacking energy: -221.197 Base-Backbone interact. energy: -1.002 local terms energy: -240.065810 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -703.112071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.112071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.112071 (E_RNA) where: Base-Base interactions energy: -471.963 where: short stacking energy: -207.325 Base-Backbone interact. energy: 0.547 local terms energy: -231.695968 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -60.507 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: 436 Temperature: 1.200000 Total energy: -583.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324403 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -173.395 Base-Backbone interact. energy: 2.302 local terms energy: -218.006517 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -46.807 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -372.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.133558 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.816 local terms energy: -165.411163 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -12.088 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -332.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.516086 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -87.968 Base-Backbone interact. energy: -1.483 local terms energy: -151.555418 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -247.712948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.712948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.712948 (E_RNA) where: Base-Base interactions energy: -107.192 where: short stacking energy: -61.273 Base-Backbone interact. energy: -0.137 local terms energy: -140.383822 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: 1.024 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -891.206391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.206391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.206391 (E_RNA) where: Base-Base interactions energy: -611.492 where: short stacking energy: -259.667 Base-Backbone interact. energy: -0.245 local terms energy: -279.468854 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -78.885 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: 437 Temperature: 0.950000 Total energy: -862.479191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.479191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.479191 (E_RNA) where: Base-Base interactions energy: -582.941 where: short stacking energy: -266.868 Base-Backbone interact. energy: -2.535 local terms energy: -277.003879 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -79.101 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -820.898747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.898747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.898747 (E_RNA) where: Base-Base interactions energy: -557.704 where: short stacking energy: -248.993 Base-Backbone interact. energy: -2.031 local terms energy: -261.163698 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -78.860 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: 437 Temperature: 1.050000 Total energy: -824.518633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.518633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.518633 (E_RNA) where: Base-Base interactions energy: -553.889 where: short stacking energy: -232.345 Base-Backbone interact. energy: -3.425 local terms energy: -267.205012 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -73.334 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -750.346834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.346834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.346834 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -207.792 Base-Backbone interact. energy: -1.058 local terms energy: -250.036721 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -67.047 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -717.270479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.270479 (E_RNA) where: Base-Base interactions energy: -469.218 where: short stacking energy: -199.151 Base-Backbone interact. energy: 1.463 local terms energy: -249.515834 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -610.351577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351577 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -181.294 Base-Backbone interact. energy: 0.138 local terms energy: -224.379408 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -390.556494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.556494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.556494 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.792 local terms energy: -172.847126 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -301.434654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.434654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.434654 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -67.354 Base-Backbone interact. energy: -3.252 local terms energy: -145.492404 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -217.115393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.115393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.115393 (E_RNA) where: Base-Base interactions energy: -72.583 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.915 local terms energy: -143.617707 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: 5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -898.446226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.446226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.446226 (E_RNA) where: Base-Base interactions energy: -625.013 where: short stacking energy: -260.686 Base-Backbone interact. energy: 0.915 local terms energy: -274.347803 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -82.103 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -875.910524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.910524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.910524 (E_RNA) where: Base-Base interactions energy: -596.613 where: short stacking energy: -255.676 Base-Backbone interact. energy: -0.028 local terms energy: -279.268956 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -47.403 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -850.631759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.631759 (E_RNA) where: Base-Base interactions energy: -583.394 where: short stacking energy: -253.657 Base-Backbone interact. energy: 0.179 local terms energy: -267.416763 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -788.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.185392 (E_RNA) where: Base-Base interactions energy: -540.713 where: short stacking energy: -234.164 Base-Backbone interact. energy: -0.218 local terms energy: -247.253699 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -736.306142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.306142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.306142 (E_RNA) where: Base-Base interactions energy: -473.471 where: short stacking energy: -220.274 Base-Backbone interact. energy: 0.209 local terms energy: -263.043762 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -69.532 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -768.748586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.748586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.748586 (E_RNA) where: Base-Base interactions energy: -532.278 where: short stacking energy: -227.408 Base-Backbone interact. energy: 1.299 local terms energy: -237.769806 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -603.706002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706002 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.985 local terms energy: -218.439141 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -53.254 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -360.595624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595624 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -106.381 Base-Backbone interact. energy: -1.093 local terms energy: -158.468641 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -16.234 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -317.588838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.588838 (E_RNA) where: Base-Base interactions energy: -158.090 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.475 local terms energy: -159.024253 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: 0.919 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -222.392765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392765 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.771 local terms energy: -141.269404 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -895.162819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.162819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.162819 (E_RNA) where: Base-Base interactions energy: -608.074 where: short stacking energy: -268.341 Base-Backbone interact. energy: -0.397 local terms energy: -286.692021 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -848.527879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.527879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.527879 (E_RNA) where: Base-Base interactions energy: -593.515 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.194 local terms energy: -254.818397 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -831.187685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.187685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.187685 (E_RNA) where: Base-Base interactions energy: -574.491 where: short stacking energy: -243.907 Base-Backbone interact. energy: 1.520 local terms energy: -258.217152 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -821.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.203604 (E_RNA) where: Base-Base interactions energy: -573.212 where: short stacking energy: -254.301 Base-Backbone interact. energy: -0.106 local terms energy: -247.886288 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -75.511 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -730.497873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.497873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.497873 (E_RNA) where: Base-Base interactions energy: -490.045 where: short stacking energy: -216.484 Base-Backbone interact. energy: -0.806 local terms energy: -239.646507 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -63.626 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -758.454188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.454188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.454188 (E_RNA) where: Base-Base interactions energy: -529.546 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.637 local terms energy: -228.271560 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -65.232 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: 439 Temperature: 1.200000 Total energy: -630.419473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.419473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.419473 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -174.035 Base-Backbone interact. energy: 0.246 local terms energy: -224.435795 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -423.437552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.437552 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -117.323 Base-Backbone interact. energy: -1.848 local terms energy: -173.263045 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -29.602 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -280.321451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.321451 (E_RNA) where: Base-Base interactions energy: -144.091 where: short stacking energy: -84.782 Base-Backbone interact. energy: 4.379 local terms energy: -140.609912 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.280 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -231.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.024002 (E_RNA) where: Base-Base interactions energy: -106.058 where: short stacking energy: -54.125 Base-Backbone interact. energy: 0.924 local terms energy: -125.889820 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -906.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.855668 (E_RNA) where: Base-Base interactions energy: -625.605 where: short stacking energy: -270.629 Base-Backbone interact. energy: -0.322 local terms energy: -280.928748 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -859.913576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.913576 (E_RNA) where: Base-Base interactions energy: -597.894 where: short stacking energy: -238.204 Base-Backbone interact. energy: 1.156 local terms energy: -263.175189 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -847.096931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.096931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.096931 (E_RNA) where: Base-Base interactions energy: -569.374 where: short stacking energy: -258.832 Base-Backbone interact. energy: -0.064 local terms energy: -277.658873 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -832.005353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.005353 (E_RNA) where: Base-Base interactions energy: -572.437 where: short stacking energy: -235.110 Base-Backbone interact. energy: -0.826 local terms energy: -258.741780 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -743.219483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.219483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.219483 (E_RNA) where: Base-Base interactions energy: -501.674 where: short stacking energy: -233.693 Base-Backbone interact. energy: -1.247 local terms energy: -240.298693 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -746.405645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.405645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.405645 (E_RNA) where: Base-Base interactions energy: -513.723 where: short stacking energy: -211.648 Base-Backbone interact. energy: -2.302 local terms energy: -230.380429 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -625.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.765027 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.950 local terms energy: -217.218244 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -41.921 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -404.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.583740 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -96.216 Base-Backbone interact. energy: 0.623 local terms energy: -179.528591 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -294.903682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.903682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.903682 (E_RNA) where: Base-Base interactions energy: -154.887 where: short stacking energy: -100.833 Base-Backbone interact. energy: 2.402 local terms energy: -142.419376 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -3.273 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -202.787478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.787478 (E_RNA) where: Base-Base interactions energy: -80.660 where: short stacking energy: -60.686 Base-Backbone interact. energy: -2.025 local terms energy: -120.102452 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: 3.163 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -894.573062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.573062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.573062 (E_RNA) where: Base-Base interactions energy: -596.532 where: short stacking energy: -260.135 Base-Backbone interact. energy: -0.597 local terms energy: -297.444055 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -857.492641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.492641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.492641 (E_RNA) where: Base-Base interactions energy: -604.562 where: short stacking energy: -246.677 Base-Backbone interact. energy: -0.266 local terms energy: -252.665165 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -825.070778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.070778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.070778 (E_RNA) where: Base-Base interactions energy: -548.082 where: short stacking energy: -235.689 Base-Backbone interact. energy: -1.543 local terms energy: -275.446198 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -81.980 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -819.614628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.614628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.614628 (E_RNA) where: Base-Base interactions energy: -560.513 where: short stacking energy: -243.684 Base-Backbone interact. energy: -0.589 local terms energy: -258.512012 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -747.898218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.898218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.898218 (E_RNA) where: Base-Base interactions energy: -490.929 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.739 local terms energy: -256.230151 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -720.590215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.590215 (E_RNA) where: Base-Base interactions energy: -493.112 where: short stacking energy: -194.892 Base-Backbone interact. energy: -0.669 local terms energy: -226.809008 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -620.745640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.745640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.745640 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -180.166 Base-Backbone interact. energy: -2.159 local terms energy: -208.759245 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -42.020 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -371.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.304266 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -101.528 Base-Backbone interact. energy: 3.114 local terms energy: -171.165927 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -24.983 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -340.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712926 (E_RNA) where: Base-Base interactions energy: -206.105 where: short stacking energy: -121.222 Base-Backbone interact. energy: 0.026 local terms energy: -134.633923 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -10.173 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -218.936922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.936922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.936922 (E_RNA) where: Base-Base interactions energy: -67.283 where: short stacking energy: -63.209 Base-Backbone interact. energy: 0.999 local terms energy: -152.652714 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: 6.651 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -874.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.799820 (E_RNA) where: Base-Base interactions energy: -594.342 where: short stacking energy: -258.763 Base-Backbone interact. energy: -0.276 local terms energy: -280.181224 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -80.858 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -881.682463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.682463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.682463 (E_RNA) where: Base-Base interactions energy: -601.249 where: short stacking energy: -254.406 Base-Backbone interact. energy: -0.353 local terms energy: -280.080327 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -82.935 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -829.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.717003 (E_RNA) where: Base-Base interactions energy: -561.950 where: short stacking energy: -248.832 Base-Backbone interact. energy: -0.419 local terms energy: -267.347110 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -81.135 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -842.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.091099 (E_RNA) where: Base-Base interactions energy: -563.204 where: short stacking energy: -242.350 Base-Backbone interact. energy: -0.868 local terms energy: -278.018562 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -83.227 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -765.539106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.539106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.539106 (E_RNA) where: Base-Base interactions energy: -507.070 where: short stacking energy: -231.194 Base-Backbone interact. energy: -0.114 local terms energy: -258.355526 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -73.099 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -751.402855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.402855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.402855 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -214.327 Base-Backbone interact. energy: -1.165 local terms energy: -238.149854 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -623.735027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.735027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.735027 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -169.636 Base-Backbone interact. energy: 0.406 local terms energy: -216.542371 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -50.340 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -353.192562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.192562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.192562 (E_RNA) where: Base-Base interactions energy: -187.240 where: short stacking energy: -105.485 Base-Backbone interact. energy: 3.917 local terms energy: -169.869720 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -224.890311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.890311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.890311 (E_RNA) where: Base-Base interactions energy: -81.046 where: short stacking energy: -66.555 Base-Backbone interact. energy: 5.163 local terms energy: -149.007457 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -278.486291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.486291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.486291 (E_RNA) where: Base-Base interactions energy: -149.206 where: short stacking energy: -63.351 Base-Backbone interact. energy: -1.240 local terms energy: -128.041197 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: 8.675 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -876.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.173673 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -251.988 Base-Backbone interact. energy: -0.682 local terms energy: -266.045243 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -879.071641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.071641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.071641 (E_RNA) where: Base-Base interactions energy: -598.420 where: short stacking energy: -277.350 Base-Backbone interact. energy: 1.700 local terms energy: -282.351084 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -849.421559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.421559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.421559 (E_RNA) where: Base-Base interactions energy: -577.498 where: short stacking energy: -244.376 Base-Backbone interact. energy: -0.098 local terms energy: -271.826315 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -74.754 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -859.554395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.554395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.554395 (E_RNA) where: Base-Base interactions energy: -588.460 where: short stacking energy: -252.095 Base-Backbone interact. energy: -0.348 local terms energy: -270.746520 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -744.186684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.186684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.186684 (E_RNA) where: Base-Base interactions energy: -501.107 where: short stacking energy: -213.251 Base-Backbone interact. energy: -0.157 local terms energy: -242.922813 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -726.723423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.723423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.723423 (E_RNA) where: Base-Base interactions energy: -497.373 where: short stacking energy: -209.597 Base-Backbone interact. energy: -1.118 local terms energy: -228.232344 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -614.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036153 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.426 local terms energy: -208.479248 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -20.861 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -372.726514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.726514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.726514 (E_RNA) where: Base-Base interactions energy: -191.108 where: short stacking energy: -112.113 Base-Backbone interact. energy: 1.289 local terms energy: -182.907962 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -16.926 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -236.608260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.608260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.608260 (E_RNA) where: Base-Base interactions energy: -90.949 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.611 local terms energy: -145.048852 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: 7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -300.676080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.676080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.676080 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.924 local terms energy: -156.421081 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -880.538904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.538904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.538904 (E_RNA) where: Base-Base interactions energy: -608.503 where: short stacking energy: -262.275 Base-Backbone interact. energy: -0.759 local terms energy: -271.276300 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -82.135 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -860.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.232109 (E_RNA) where: Base-Base interactions energy: -598.577 where: short stacking energy: -241.773 Base-Backbone interact. energy: 1.309 local terms energy: -262.964360 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -855.737134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.737134 (E_RNA) where: Base-Base interactions energy: -584.078 where: short stacking energy: -251.508 Base-Backbone interact. energy: -0.353 local terms energy: -271.306517 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -838.628651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.628651 (E_RNA) where: Base-Base interactions energy: -581.512 where: short stacking energy: -247.017 Base-Backbone interact. energy: 0.034 local terms energy: -257.150778 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -766.808062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.808062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.808062 (E_RNA) where: Base-Base interactions energy: -518.135 where: short stacking energy: -213.308 Base-Backbone interact. energy: 1.464 local terms energy: -250.137148 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -62.457 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -737.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.114207 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -207.088 Base-Backbone interact. energy: 0.226 local terms energy: -238.087581 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -62.935 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -619.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.337732 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -165.715 Base-Backbone interact. energy: 1.172 local terms energy: -216.387129 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -372.952121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.952121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.952121 (E_RNA) where: Base-Base interactions energy: -204.419 where: short stacking energy: -125.241 Base-Backbone interact. energy: -1.067 local terms energy: -167.465842 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -303.584084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.584084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.584084 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -62.906 Base-Backbone interact. energy: -1.213 local terms energy: -147.274817 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -215.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446827 (E_RNA) where: Base-Base interactions energy: -68.486 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.139 local terms energy: -146.822636 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -882.653292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.653292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.653292 (E_RNA) where: Base-Base interactions energy: -601.114 where: short stacking energy: -266.012 Base-Backbone interact. energy: -0.061 local terms energy: -281.479206 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -862.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.627105 (E_RNA) where: Base-Base interactions energy: -594.166 where: short stacking energy: -237.536 Base-Backbone interact. energy: -1.445 local terms energy: -267.015237 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -846.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.864019 (E_RNA) where: Base-Base interactions energy: -579.575 where: short stacking energy: -253.836 Base-Backbone interact. energy: -1.579 local terms energy: -265.709920 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -78.179 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -816.751330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.751330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.751330 (E_RNA) where: Base-Base interactions energy: -568.061 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.501 local terms energy: -248.189998 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -735.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.344690 (E_RNA) where: Base-Base interactions energy: -501.163 where: short stacking energy: -204.138 Base-Backbone interact. energy: -1.305 local terms energy: -232.876396 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -38.381 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -760.774621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.774621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.774621 (E_RNA) where: Base-Base interactions energy: -517.086 where: short stacking energy: -219.136 Base-Backbone interact. energy: -0.772 local terms energy: -242.915977 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -66.752 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -641.827072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.827072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.827072 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -185.881 Base-Backbone interact. energy: -1.041 local terms energy: -210.025739 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -51.576 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -347.536743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.536743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.536743 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.730 local terms energy: -167.230630 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -5.315 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -347.060591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060591 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -85.739 Base-Backbone interact. energy: 0.598 local terms energy: -179.921056 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -14.497 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -210.441915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441915 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.688 local terms energy: -126.526208 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -16.836 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -871.813827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.813827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.813827 (E_RNA) where: Base-Base interactions energy: -610.975 where: short stacking energy: -246.776 Base-Backbone interact. energy: -0.593 local terms energy: -260.245606 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -71.529 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -881.981803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.981803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.981803 (E_RNA) where: Base-Base interactions energy: -597.848 where: short stacking energy: -257.568 Base-Backbone interact. energy: -0.202 local terms energy: -283.931817 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -84.100 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -861.931729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.931729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.931729 (E_RNA) where: Base-Base interactions energy: -608.685 where: short stacking energy: -252.363 Base-Backbone interact. energy: -0.458 local terms energy: -252.788114 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -72.658 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -820.979282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.979282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.979282 (E_RNA) where: Base-Base interactions energy: -570.728 where: short stacking energy: -248.321 Base-Backbone interact. energy: -0.104 local terms energy: -250.147417 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -770.942606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.942606 (E_RNA) where: Base-Base interactions energy: -520.348 where: short stacking energy: -217.913 Base-Backbone interact. energy: -1.282 local terms energy: -249.313249 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -62.978 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -739.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.225973 (E_RNA) where: Base-Base interactions energy: -484.560 where: short stacking energy: -207.301 Base-Backbone interact. energy: -0.408 local terms energy: -254.258389 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -64.117 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -619.631321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.631321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631321 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.064 local terms energy: -226.083090 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -45.758 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -372.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900275 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -117.073 Base-Backbone interact. energy: 1.072 local terms energy: -164.805703 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -17.814 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -348.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.405102 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.603 local terms energy: -173.822891 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -29.936 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -212.008719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.008719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.008719 (E_RNA) where: Base-Base interactions energy: -64.204 where: short stacking energy: -45.269 Base-Backbone interact. energy: -1.470 local terms energy: -146.335016 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 6.966 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -880.227921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.227921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.227921 (E_RNA) where: Base-Base interactions energy: -609.338 where: short stacking energy: -255.638 Base-Backbone interact. energy: -0.224 local terms energy: -270.666416 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -77.362 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -855.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.138400 (E_RNA) where: Base-Base interactions energy: -577.661 where: short stacking energy: -240.257 Base-Backbone interact. energy: -0.761 local terms energy: -276.715894 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -80.608 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: 447 Temperature: 1.000000 Total energy: -845.403774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.403774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.403774 (E_RNA) where: Base-Base interactions energy: -590.012 where: short stacking energy: -243.722 Base-Backbone interact. energy: -0.201 local terms energy: -255.190466 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -42.072 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -819.160707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.160707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.160707 (E_RNA) where: Base-Base interactions energy: -550.750 where: short stacking energy: -232.059 Base-Backbone interact. energy: -0.701 local terms energy: -267.710388 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -80.295 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -754.448163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448163 (E_RNA) where: Base-Base interactions energy: -510.436 where: short stacking energy: -202.429 Base-Backbone interact. energy: -0.901 local terms energy: -243.110937 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -61.914 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -758.053610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.053610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053610 (E_RNA) where: Base-Base interactions energy: -510.276 where: short stacking energy: -227.684 Base-Backbone interact. energy: 0.929 local terms energy: -248.706391 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -617.476159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.476159 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.231 local terms energy: -214.344328 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -371.570204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570204 (E_RNA) where: Base-Base interactions energy: -212.581 where: short stacking energy: -95.879 Base-Backbone interact. energy: 3.222 local terms energy: -162.210521 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -9.204 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -353.062253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.062253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.062253 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -107.809 Base-Backbone interact. energy: -1.581 local terms energy: -177.742885 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -223.679319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.679319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679319 (E_RNA) where: Base-Base interactions energy: -82.264 where: short stacking energy: -61.862 Base-Backbone interact. energy: 0.571 local terms energy: -141.986439 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -886.604087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.604087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.604087 (E_RNA) where: Base-Base interactions energy: -609.219 where: short stacking energy: -260.167 Base-Backbone interact. energy: -0.485 local terms energy: -276.899687 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -865.292735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.292735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.292735 (E_RNA) where: Base-Base interactions energy: -579.988 where: short stacking energy: -248.635 Base-Backbone interact. energy: 0.052 local terms energy: -285.356703 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -78.716 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -836.534295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.534295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.534295 (E_RNA) where: Base-Base interactions energy: -565.414 where: short stacking energy: -243.859 Base-Backbone interact. energy: -0.213 local terms energy: -270.907212 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -76.927 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -813.704783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.704783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.704783 (E_RNA) where: Base-Base interactions energy: -551.095 where: short stacking energy: -238.028 Base-Backbone interact. energy: -0.081 local terms energy: -262.528624 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -36.186 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -768.560140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.560140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.560140 (E_RNA) where: Base-Base interactions energy: -519.647 where: short stacking energy: -234.750 Base-Backbone interact. energy: -0.205 local terms energy: -248.707433 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -66.964 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -695.245437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.245437 (E_RNA) where: Base-Base interactions energy: -478.074 where: short stacking energy: -188.196 Base-Backbone interact. energy: -1.356 local terms energy: -215.815489 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -55.841 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: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -622.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531711 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.760 local terms energy: -207.982011 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -44.586 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -420.961102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.961102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.961102 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -127.275 Base-Backbone interact. energy: 1.201 local terms energy: -188.314702 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -345.267879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.267879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267879 (E_RNA) where: Base-Base interactions energy: -191.266 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.223 local terms energy: -153.778806 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -10.945 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -212.951708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.951708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951708 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -64.723 Base-Backbone interact. energy: -1.505 local terms energy: -140.791595 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -875.059314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.059314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.059314 (E_RNA) where: Base-Base interactions energy: -608.031 where: short stacking energy: -251.014 Base-Backbone interact. energy: -1.303 local terms energy: -265.725738 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -880.661528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.661528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.661528 (E_RNA) where: Base-Base interactions energy: -608.564 where: short stacking energy: -253.054 Base-Backbone interact. energy: -0.541 local terms energy: -271.556690 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -82.160 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -834.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.411814 (E_RNA) where: Base-Base interactions energy: -576.474 where: short stacking energy: -243.938 Base-Backbone interact. energy: -0.433 local terms energy: -257.504337 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -76.069 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -823.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.479864 (E_RNA) where: Base-Base interactions energy: -573.553 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.486 local terms energy: -249.440704 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -79.666 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -777.097220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.097220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.097220 (E_RNA) where: Base-Base interactions energy: -528.857 where: short stacking energy: -225.347 Base-Backbone interact. energy: -0.086 local terms energy: -248.153650 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -715.326467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.326467 (E_RNA) where: Base-Base interactions energy: -480.645 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.588 local terms energy: -234.092539 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -62.290 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -601.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959942 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -177.818 Base-Backbone interact. energy: 0.863 local terms energy: -217.704185 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -46.190 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -447.579506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.579506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579506 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -127.712 Base-Backbone interact. energy: 1.718 local terms energy: -174.103220 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -22.745 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -324.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.891713 (E_RNA) where: Base-Base interactions energy: -168.614 where: short stacking energy: -69.952 Base-Backbone interact. energy: -1.487 local terms energy: -154.790498 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -6.620 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -208.000346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000346 (E_RNA) where: Base-Base interactions energy: -55.507 where: short stacking energy: -44.032 Base-Backbone interact. energy: 0.233 local terms energy: -152.726802 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -874.033509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.033509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.033509 (E_RNA) where: Base-Base interactions energy: -620.900 where: short stacking energy: -265.702 Base-Backbone interact. energy: 0.043 local terms energy: -253.176233 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -74.690 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -871.141812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.141812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.141812 (E_RNA) where: Base-Base interactions energy: -594.156 where: short stacking energy: -250.822 Base-Backbone interact. energy: -0.908 local terms energy: -276.078340 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -82.109 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -847.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.830661 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -258.982 Base-Backbone interact. energy: -0.568 local terms energy: -253.703291 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -818.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.162572 (E_RNA) where: Base-Base interactions energy: -566.939 where: short stacking energy: -246.492 Base-Backbone interact. energy: -0.465 local terms energy: -250.758460 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -78.883 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -780.831528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.831528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.831528 (E_RNA) where: Base-Base interactions energy: -547.311 where: short stacking energy: -223.629 Base-Backbone interact. energy: 0.652 local terms energy: -234.171782 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -733.434597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.434597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434597 (E_RNA) where: Base-Base interactions energy: -493.517 where: short stacking energy: -201.192 Base-Backbone interact. energy: -1.000 local terms energy: -238.917730 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -53.058 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -616.475051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.475051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.475051 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.650 local terms energy: -207.818305 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.180 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -408.472088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472088 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -107.291 Base-Backbone interact. energy: 2.225 local terms energy: -195.350888 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -16.360 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -240.058561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.058561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058561 (E_RNA) where: Base-Base interactions energy: -88.152 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.985 local terms energy: -150.921359 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -8.235 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -278.215816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.215816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.215816 (E_RNA) where: Base-Base interactions energy: -140.658 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.605 local terms energy: -136.952740 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -886.679510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.679510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.679510 (E_RNA) where: Base-Base interactions energy: -606.479 where: short stacking energy: -261.580 Base-Backbone interact. energy: 0.188 local terms energy: -280.387902 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -868.628821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.628821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.628821 (E_RNA) where: Base-Base interactions energy: -590.877 where: short stacking energy: -252.024 Base-Backbone interact. energy: -0.132 local terms energy: -277.620548 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -79.267 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -847.394180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.394180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.394180 (E_RNA) where: Base-Base interactions energy: -583.535 where: short stacking energy: -242.777 Base-Backbone interact. energy: -0.554 local terms energy: -263.305953 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -42.930 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -806.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.828073 (E_RNA) where: Base-Base interactions energy: -549.808 where: short stacking energy: -239.097 Base-Backbone interact. energy: -0.143 local terms energy: -256.876714 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -814.503613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.503613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.503613 (E_RNA) where: Base-Base interactions energy: -576.330 where: short stacking energy: -239.606 Base-Backbone interact. energy: -1.307 local terms energy: -236.865950 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -728.781857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.781857 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -199.157 Base-Backbone interact. energy: -0.819 local terms energy: -231.405974 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -60.779 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -612.962942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.962942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962942 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -178.959 Base-Backbone interact. energy: 1.862 local terms energy: -217.179105 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -43.920 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -384.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.024795 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.376 local terms energy: -151.187883 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -14.053 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -311.183873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.183873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.183873 (E_RNA) where: Base-Base interactions energy: -161.610 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.559 local terms energy: -149.015149 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -12.525 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -276.927257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.927257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.927257 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -78.640 Base-Backbone interact. energy: 0.464 local terms energy: -133.233419 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -886.672749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.672749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.672749 (E_RNA) where: Base-Base interactions energy: -604.160 where: short stacking energy: -258.390 Base-Backbone interact. energy: 0.368 local terms energy: -282.880845 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -868.775343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.775343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.775343 (E_RNA) where: Base-Base interactions energy: -596.428 where: short stacking energy: -246.887 Base-Backbone interact. energy: -0.847 local terms energy: -271.500044 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -36.435 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: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -855.552490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.552490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.552490 (E_RNA) where: Base-Base interactions energy: -594.580 where: short stacking energy: -255.008 Base-Backbone interact. energy: -0.346 local terms energy: -260.626361 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -813.353424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.353424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.353424 (E_RNA) where: Base-Base interactions energy: -543.690 where: short stacking energy: -234.492 Base-Backbone interact. energy: -1.112 local terms energy: -268.551614 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -74.363 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -801.291074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.291074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.291074 (E_RNA) where: Base-Base interactions energy: -549.689 where: short stacking energy: -237.072 Base-Backbone interact. energy: -1.342 local terms energy: -250.260418 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -718.688855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.688855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688855 (E_RNA) where: Base-Base interactions energy: -499.879 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.069 local terms energy: -217.740740 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -53.063 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -587.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294164 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -162.047 Base-Backbone interact. energy: -1.691 local terms energy: -207.000497 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -352.557491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.557491 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -121.121 Base-Backbone interact. energy: -1.581 local terms energy: -143.421470 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -286.226808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.226808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.226808 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.692 local terms energy: -145.725057 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -306.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.749505 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -79.418 Base-Backbone interact. energy: 1.902 local terms energy: -155.216893 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -886.366004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.366004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.366004 (E_RNA) where: Base-Base interactions energy: -598.553 where: short stacking energy: -262.854 Base-Backbone interact. energy: -0.621 local terms energy: -287.191435 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -80.975 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -852.710598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.710598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.710598 (E_RNA) where: Base-Base interactions energy: -574.651 where: short stacking energy: -251.325 Base-Backbone interact. energy: -1.245 local terms energy: -276.814696 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -80.248 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -847.769366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.769366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.769366 (E_RNA) where: Base-Base interactions energy: -595.726 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.381 local terms energy: -250.662909 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -816.545698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.545698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.545698 (E_RNA) where: Base-Base interactions energy: -555.238 where: short stacking energy: -228.999 Base-Backbone interact. energy: -0.944 local terms energy: -260.363520 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -74.529 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -782.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.947564 (E_RNA) where: Base-Base interactions energy: -530.590 where: short stacking energy: -227.347 Base-Backbone interact. energy: 0.444 local terms energy: -252.801909 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -73.919 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -755.464814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.464814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.464814 (E_RNA) where: Base-Base interactions energy: -512.223 where: short stacking energy: -221.869 Base-Backbone interact. energy: -0.903 local terms energy: -242.338948 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -65.404 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -604.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913520 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -176.467 Base-Backbone interact. energy: -1.556 local terms energy: -214.986052 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -322.026022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.026022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026022 (E_RNA) where: Base-Base interactions energy: -159.911 where: short stacking energy: -92.422 Base-Backbone interact. energy: -1.487 local terms energy: -160.628122 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -2.619 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: 453 Temperature: 1.300000 Total energy: -318.336990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.336990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.336990 (E_RNA) where: Base-Base interactions energy: -170.053 where: short stacking energy: -88.757 Base-Backbone interact. energy: -1.184 local terms energy: -147.100300 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -14.310 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -262.187307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.187307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187307 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -77.960 Base-Backbone interact. energy: 1.237 local terms energy: -125.140095 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 4.874 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -887.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.683867 (E_RNA) where: Base-Base interactions energy: -591.463 where: short stacking energy: -269.753 Base-Backbone interact. energy: -0.046 local terms energy: -296.175523 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -82.418 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -864.446912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.446912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.446912 (E_RNA) where: Base-Base interactions energy: -583.338 where: short stacking energy: -252.684 Base-Backbone interact. energy: -1.205 local terms energy: -279.904094 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -834.190002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.190002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.190002 (E_RNA) where: Base-Base interactions energy: -572.735 where: short stacking energy: -253.531 Base-Backbone interact. energy: 0.373 local terms energy: -261.827795 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -38.066 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: 454 Temperature: 1.050000 Total energy: -814.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.613712 (E_RNA) where: Base-Base interactions energy: -572.568 where: short stacking energy: -226.765 Base-Backbone interact. energy: -0.479 local terms energy: -241.567209 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -70.742 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -791.873433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.873433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.873433 (E_RNA) where: Base-Base interactions energy: -535.470 where: short stacking energy: -224.108 Base-Backbone interact. energy: 0.243 local terms energy: -256.645833 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -761.388295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.388295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.388295 (E_RNA) where: Base-Base interactions energy: -528.718 where: short stacking energy: -225.539 Base-Backbone interact. energy: -0.454 local terms energy: -232.216173 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -71.338 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -596.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846093 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.678 local terms energy: -213.671091 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -332.586954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.586954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.586954 (E_RNA) where: Base-Base interactions energy: -177.913 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.474 local terms energy: -154.200600 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -332.367594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.367594 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -95.953 Base-Backbone interact. energy: 0.500 local terms energy: -146.928001 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -223.369981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369981 (E_RNA) where: Base-Base interactions energy: -82.816 where: short stacking energy: -46.135 Base-Backbone interact. energy: -1.025 local terms energy: -139.528830 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: 14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -882.848141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.848141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.848141 (E_RNA) where: Base-Base interactions energy: -594.569 where: short stacking energy: -245.051 Base-Backbone interact. energy: -1.039 local terms energy: -287.240819 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -80.931 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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -866.005433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.005433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.005433 (E_RNA) where: Base-Base interactions energy: -583.089 where: short stacking energy: -240.686 Base-Backbone interact. energy: -0.357 local terms energy: -282.558768 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -79.380 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -842.133302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.133302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.133302 (E_RNA) where: Base-Base interactions energy: -596.145 where: short stacking energy: -247.354 Base-Backbone interact. energy: -0.742 local terms energy: -245.246010 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -841.228988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.228988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.228988 (E_RNA) where: Base-Base interactions energy: -566.124 where: short stacking energy: -236.943 Base-Backbone interact. energy: -0.189 local terms energy: -274.916371 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -756.628235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.628235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.628235 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -224.656 Base-Backbone interact. energy: -0.830 local terms energy: -244.653439 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -741.820978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.820978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.820978 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -211.783 Base-Backbone interact. energy: 0.160 local terms energy: -246.000862 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -65.905 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -617.355853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.355853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.355853 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -190.963 Base-Backbone interact. energy: -0.049 local terms energy: -213.262921 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -51.217 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -350.729821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.729821 (E_RNA) where: Base-Base interactions energy: -190.892 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.349 local terms energy: -159.489025 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -3.506 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -329.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.981402 (E_RNA) where: Base-Base interactions energy: -176.810 where: short stacking energy: -100.336 Base-Backbone interact. energy: 0.183 local terms energy: -153.355001 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -221.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.111887 (E_RNA) where: Base-Base interactions energy: -86.566 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.658 local terms energy: -133.888529 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: 12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -890.169937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.169937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.169937 (E_RNA) where: Base-Base interactions energy: -608.665 where: short stacking energy: -263.280 Base-Backbone interact. energy: -0.085 local terms energy: -281.420311 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -83.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -862.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.477959 (E_RNA) where: Base-Base interactions energy: -581.630 where: short stacking energy: -265.351 Base-Backbone interact. energy: -0.105 local terms energy: -280.743327 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -40.899 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -836.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.042107 (E_RNA) where: Base-Base interactions energy: -598.859 where: short stacking energy: -230.828 Base-Backbone interact. energy: -0.990 local terms energy: -236.193105 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -852.308528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.308528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.308528 (E_RNA) where: Base-Base interactions energy: -582.618 where: short stacking energy: -259.673 Base-Backbone interact. energy: -0.138 local terms energy: -269.552258 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -82.526 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -749.737074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.737074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.737074 (E_RNA) where: Base-Base interactions energy: -501.224 where: short stacking energy: -222.653 Base-Backbone interact. energy: -0.338 local terms energy: -248.175248 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -67.645 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -752.034891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.034891 (E_RNA) where: Base-Base interactions energy: -499.917 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.804 local terms energy: -251.313803 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -613.329865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.329865 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.574 local terms energy: -231.375670 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -373.741919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.741919 (E_RNA) where: Base-Base interactions energy: -192.810 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.545 local terms energy: -180.386797 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -340.012746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.012746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.012746 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -97.969 Base-Backbone interact. energy: -1.908 local terms energy: -139.247043 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -4.925 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -219.836246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836246 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.548 local terms energy: -139.122232 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -893.088491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.088491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.088491 (E_RNA) where: Base-Base interactions energy: -607.975 where: short stacking energy: -269.341 Base-Backbone interact. energy: -2.389 local terms energy: -282.724142 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -78.322 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -861.996661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.996661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.996661 (E_RNA) where: Base-Base interactions energy: -589.554 where: short stacking energy: -249.415 Base-Backbone interact. energy: 0.456 local terms energy: -272.898698 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -81.344 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -801.725937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.725937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.725937 (E_RNA) where: Base-Base interactions energy: -535.869 where: short stacking energy: -211.665 Base-Backbone interact. energy: -0.452 local terms energy: -265.404469 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -829.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.654856 (E_RNA) where: Base-Base interactions energy: -575.939 where: short stacking energy: -231.349 Base-Backbone interact. energy: -0.998 local terms energy: -252.717686 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -71.470 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -752.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.180504 (E_RNA) where: Base-Base interactions energy: -503.740 where: short stacking energy: -205.040 Base-Backbone interact. energy: 3.111 local terms energy: -251.551376 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -67.632 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -758.860036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.860036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.860036 (E_RNA) where: Base-Base interactions energy: -518.394 where: short stacking energy: -225.311 Base-Backbone interact. energy: 1.557 local terms energy: -242.023038 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -69.283 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -612.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.152208 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.204 local terms energy: -215.473756 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -57.032 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -392.660926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660926 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -120.323 Base-Backbone interact. energy: 0.059 local terms energy: -187.960752 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -357.943266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.943266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.943266 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -107.093 Base-Backbone interact. energy: 0.159 local terms energy: -165.545441 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -226.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274534 (E_RNA) where: Base-Base interactions energy: -95.569 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.583 local terms energy: -130.123303 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: 6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -893.071393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.071393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.071393 (E_RNA) where: Base-Base interactions energy: -616.827 where: short stacking energy: -274.404 Base-Backbone interact. energy: -0.084 local terms energy: -276.159729 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -81.033 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -857.235110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.235110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.235110 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -252.296 Base-Backbone interact. energy: -0.087 local terms energy: -261.683621 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -80.470 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -852.821911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.821911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.821911 (E_RNA) where: Base-Base interactions energy: -592.119 where: short stacking energy: -247.127 Base-Backbone interact. energy: -1.013 local terms energy: -259.689335 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -789.293793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.293793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.293793 (E_RNA) where: Base-Base interactions energy: -535.811 where: short stacking energy: -220.187 Base-Backbone interact. energy: -0.151 local terms energy: -253.331296 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -62.209 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -760.007719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.007719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.007719 (E_RNA) where: Base-Base interactions energy: -519.230 where: short stacking energy: -219.565 Base-Backbone interact. energy: -1.039 local terms energy: -239.739488 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -69.718 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -736.895574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.895574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.895574 (E_RNA) where: Base-Base interactions energy: -498.200 where: short stacking energy: -221.533 Base-Backbone interact. energy: -0.476 local terms energy: -238.218988 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -585.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699707 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.062 local terms energy: -215.358068 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -51.259 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -351.411451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.411451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.411451 (E_RNA) where: Base-Base interactions energy: -196.883 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.536 local terms energy: -153.991868 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -311.717191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.717191 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -91.402 Base-Backbone interact. energy: 0.157 local terms energy: -146.674159 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -223.307856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.307856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.307856 (E_RNA) where: Base-Base interactions energy: -84.028 where: short stacking energy: -55.836 Base-Backbone interact. energy: 0.269 local terms energy: -139.549158 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: 10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -872.507615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.507615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.507615 (E_RNA) where: Base-Base interactions energy: -597.920 where: short stacking energy: -258.585 Base-Backbone interact. energy: -0.532 local terms energy: -274.056267 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -83.456 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: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -871.370025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.370025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.370025 (E_RNA) where: Base-Base interactions energy: -590.322 where: short stacking energy: -257.113 Base-Backbone interact. energy: -1.909 local terms energy: -279.138769 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -82.933 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -869.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.041128 (E_RNA) where: Base-Base interactions energy: -590.131 where: short stacking energy: -249.816 Base-Backbone interact. energy: -0.324 local terms energy: -278.585937 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -76.244 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -787.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.449463 (E_RNA) where: Base-Base interactions energy: -552.692 where: short stacking energy: -235.431 Base-Backbone interact. energy: -0.468 local terms energy: -234.289451 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -782.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.054932 (E_RNA) where: Base-Base interactions energy: -537.200 where: short stacking energy: -231.019 Base-Backbone interact. energy: 0.341 local terms energy: -245.196134 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -74.619 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -746.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.052072 (E_RNA) where: Base-Base interactions energy: -513.973 where: short stacking energy: -221.964 Base-Backbone interact. energy: -1.025 local terms energy: -231.054307 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -34.018 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -618.754307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.754307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.754307 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -180.611 Base-Backbone interact. energy: -1.143 local terms energy: -203.933034 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -52.744 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -330.703057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703057 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -113.382 Base-Backbone interact. energy: 0.269 local terms energy: -161.233854 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -297.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.118446 (E_RNA) where: Base-Base interactions energy: -139.104 where: short stacking energy: -91.351 Base-Backbone interact. energy: 1.548 local terms energy: -159.562432 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -15.738 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: 459 Temperature: 1.350000 Total energy: -209.487022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.487022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487022 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -61.708 Base-Backbone interact. energy: -1.805 local terms energy: -116.418450 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: 16.603 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: 460 Temperature: 0.900000 Total energy: -875.178337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.178337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.178337 (E_RNA) where: Base-Base interactions energy: -603.338 where: short stacking energy: -254.190 Base-Backbone interact. energy: 0.331 local terms energy: -272.171140 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -77.481 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -861.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.235967 (E_RNA) where: Base-Base interactions energy: -605.290 where: short stacking energy: -261.873 Base-Backbone interact. energy: -0.316 local terms energy: -255.629454 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -80.669 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -868.620892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.620892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.620892 (E_RNA) where: Base-Base interactions energy: -591.379 where: short stacking energy: -239.976 Base-Backbone interact. energy: 0.178 local terms energy: -277.419462 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -80.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -768.057571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.057571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.057571 (E_RNA) where: Base-Base interactions energy: -529.537 where: short stacking energy: -237.505 Base-Backbone interact. energy: -0.645 local terms energy: -237.875372 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -65.184 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -785.116449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.116449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.116449 (E_RNA) where: Base-Base interactions energy: -527.895 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.141 local terms energy: -257.080612 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -686.108456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108456 (E_RNA) where: Base-Base interactions energy: -445.956 where: short stacking energy: -189.504 Base-Backbone interact. energy: -1.560 local terms energy: -238.591549 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -613.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.135776 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -186.044 Base-Backbone interact. energy: -0.400 local terms energy: -226.306486 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -328.023249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023249 (E_RNA) where: Base-Base interactions energy: -155.439 where: short stacking energy: -98.330 Base-Backbone interact. energy: 0.449 local terms energy: -173.033863 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -24.747 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -278.157089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.157089 (E_RNA) where: Base-Base interactions energy: -134.562 where: short stacking energy: -66.859 Base-Backbone interact. energy: 1.175 local terms energy: -144.770407 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -214.214043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.214043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.214043 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -34.545 Base-Backbone interact. energy: 2.226 local terms energy: -143.909433 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: 7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -889.672968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.672968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.672968 (E_RNA) where: Base-Base interactions energy: -609.124 where: short stacking energy: -261.404 Base-Backbone interact. energy: -0.179 local terms energy: -280.369040 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -856.626579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.626579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.626579 (E_RNA) where: Base-Base interactions energy: -588.735 where: short stacking energy: -249.480 Base-Backbone interact. energy: -3.068 local terms energy: -264.823723 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -75.136 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -844.147408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.147408 (E_RNA) where: Base-Base interactions energy: -583.455 where: short stacking energy: -256.226 Base-Backbone interact. energy: -0.011 local terms energy: -260.682182 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -800.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.692804 (E_RNA) where: Base-Base interactions energy: -536.471 where: short stacking energy: -232.778 Base-Backbone interact. energy: 0.453 local terms energy: -264.674781 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -74.569 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -736.741469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.741469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.741469 (E_RNA) where: Base-Base interactions energy: -517.005 where: short stacking energy: -205.419 Base-Backbone interact. energy: -0.559 local terms energy: -219.177455 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -55.978 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -687.407303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.407303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.407303 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -197.349 Base-Backbone interact. energy: -0.087 local terms energy: -221.028024 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -53.314 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -603.325913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325913 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -184.810 Base-Backbone interact. energy: -0.529 local terms energy: -210.924877 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -356.460473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.460473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460473 (E_RNA) where: Base-Base interactions energy: -195.061 where: short stacking energy: -98.315 Base-Backbone interact. energy: 2.589 local terms energy: -163.988234 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -13.524 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -328.673949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.673949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.673949 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -90.111 Base-Backbone interact. energy: 2.851 local terms energy: -139.811147 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -0.736 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -233.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.418864 (E_RNA) where: Base-Base interactions energy: -92.325 where: short stacking energy: -80.229 Base-Backbone interact. energy: -1.188 local terms energy: -139.906333 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -896.405180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.405180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.405180 (E_RNA) where: Base-Base interactions energy: -607.723 where: short stacking energy: -260.347 Base-Backbone interact. energy: -0.441 local terms energy: -288.240977 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -84.868 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -859.668246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.668246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668246 (E_RNA) where: Base-Base interactions energy: -597.901 where: short stacking energy: -254.024 Base-Backbone interact. energy: 0.023 local terms energy: -261.789375 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -827.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.811866 (E_RNA) where: Base-Base interactions energy: -560.771 where: short stacking energy: -249.362 Base-Backbone interact. energy: -0.285 local terms energy: -266.756098 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -75.304 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -827.138543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.138543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.138543 (E_RNA) where: Base-Base interactions energy: -567.703 where: short stacking energy: -227.510 Base-Backbone interact. energy: -1.088 local terms energy: -258.348255 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -77.465 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: 462 Temperature: 1.100000 Total energy: -761.953350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.953350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.953350 (E_RNA) where: Base-Base interactions energy: -529.967 where: short stacking energy: -206.310 Base-Backbone interact. energy: -0.469 local terms energy: -231.517256 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -57.756 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -703.209028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.209028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.209028 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -204.387 Base-Backbone interact. energy: 0.123 local terms energy: -249.987449 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -62.573 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -632.817897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817897 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.929 local terms energy: -220.575669 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -458.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.629010 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -120.004 Base-Backbone interact. energy: -1.939 local terms energy: -176.949753 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -333.987455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.987455 (E_RNA) where: Base-Base interactions energy: -174.251 where: short stacking energy: -85.446 Base-Backbone interact. energy: 0.782 local terms energy: -160.518245 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -235.006212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.006212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.006212 (E_RNA) where: Base-Base interactions energy: -80.131 where: short stacking energy: -60.034 Base-Backbone interact. energy: 0.405 local terms energy: -155.280289 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: 4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -902.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.549272 (E_RNA) where: Base-Base interactions energy: -618.945 where: short stacking energy: -263.396 Base-Backbone interact. energy: -0.168 local terms energy: -283.436452 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -84.513 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -870.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.657730 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -262.602 Base-Backbone interact. energy: -0.428 local terms energy: -267.230962 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -82.530 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -830.211594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.211594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.211594 (E_RNA) where: Base-Base interactions energy: -571.411 where: short stacking energy: -259.645 Base-Backbone interact. energy: 0.877 local terms energy: -259.677675 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -75.711 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -839.171269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.171269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.171269 (E_RNA) where: Base-Base interactions energy: -580.475 where: short stacking energy: -251.191 Base-Backbone interact. energy: -0.333 local terms energy: -258.364033 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -76.984 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -748.964367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.964367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.964367 (E_RNA) where: Base-Base interactions energy: -512.834 where: short stacking energy: -235.434 Base-Backbone interact. energy: -0.089 local terms energy: -236.041549 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -64.919 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -707.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.757734 (E_RNA) where: Base-Base interactions energy: -483.570 where: short stacking energy: -215.054 Base-Backbone interact. energy: -0.691 local terms energy: -223.496398 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -635.659842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.659842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.659842 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -187.381 Base-Backbone interact. energy: -0.961 local terms energy: -212.595158 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -368.219634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.219634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.219634 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.674 local terms energy: -171.804977 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -10.723 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -478.177088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177088 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.718 local terms energy: -178.413689 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -216.247856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247856 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.257 local terms energy: -134.186905 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -899.195580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.195580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.195580 (E_RNA) where: Base-Base interactions energy: -613.024 where: short stacking energy: -269.204 Base-Backbone interact. energy: -0.293 local terms energy: -285.878175 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -86.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -867.834894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.834894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.834894 (E_RNA) where: Base-Base interactions energy: -592.878 where: short stacking energy: -252.902 Base-Backbone interact. energy: -1.079 local terms energy: -273.878219 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -81.638 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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -842.587558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.587558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.587558 (E_RNA) where: Base-Base interactions energy: -568.407 where: short stacking energy: -237.811 Base-Backbone interact. energy: -1.450 local terms energy: -272.730881 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -80.470 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -818.777977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.777977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.777977 (E_RNA) where: Base-Base interactions energy: -556.068 where: short stacking energy: -243.973 Base-Backbone interact. energy: 0.035 local terms energy: -262.744615 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -730.941635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.941635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.941635 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -200.203 Base-Backbone interact. energy: -0.554 local terms energy: -222.424388 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -59.379 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: 464 Temperature: 1.150000 Total energy: -700.121665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.121665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.121665 (E_RNA) where: Base-Base interactions energy: -476.366 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.899 local terms energy: -222.856857 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -601.857441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857441 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -165.829 Base-Backbone interact. energy: 0.086 local terms energy: -205.657036 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -36.989 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -357.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.247411 (E_RNA) where: Base-Base interactions energy: -198.578 where: short stacking energy: -92.160 Base-Backbone interact. energy: -1.140 local terms energy: -157.530150 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -19.841 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -516.033282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.033282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033282 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -151.844 Base-Backbone interact. energy: -1.376 local terms energy: -171.016838 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -31.367 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -238.636952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.636952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.636952 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -72.038 Base-Backbone interact. energy: 1.170 local terms energy: -142.853618 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -1.222 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -881.172372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.172372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.172372 (E_RNA) where: Base-Base interactions energy: -608.489 where: short stacking energy: -261.794 Base-Backbone interact. energy: 1.272 local terms energy: -273.955630 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -41.690 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -872.229086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.229086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.229086 (E_RNA) where: Base-Base interactions energy: -605.222 where: short stacking energy: -253.307 Base-Backbone interact. energy: -0.560 local terms energy: -266.446492 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -37.272 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: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -876.479987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.479987 (E_RNA) where: Base-Base interactions energy: -592.945 where: short stacking energy: -266.022 Base-Backbone interact. energy: -0.926 local terms energy: -282.608723 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -43.872 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -840.259072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.259072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.259072 (E_RNA) where: Base-Base interactions energy: -582.501 where: short stacking energy: -239.437 Base-Backbone interact. energy: -0.229 local terms energy: -257.528532 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -718.215769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.215769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.215769 (E_RNA) where: Base-Base interactions energy: -504.685 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.641 local terms energy: -212.889817 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -61.016 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -700.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.752614 (E_RNA) where: Base-Base interactions energy: -474.786 where: short stacking energy: -201.040 Base-Backbone interact. energy: 1.072 local terms energy: -227.038226 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -59.185 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -594.589086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.589086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589086 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -183.328 Base-Backbone interact. energy: -0.472 local terms energy: -190.482931 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -44.593 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: 465 Temperature: 1.250000 Total energy: -522.669126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669126 (E_RNA) where: Base-Base interactions energy: -339.496 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.767 local terms energy: -183.939703 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -30.797 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -374.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158323 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.927 local terms energy: -176.850728 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -242.843965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.843965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.843965 (E_RNA) where: Base-Base interactions energy: -101.365 where: short stacking energy: -69.222 Base-Backbone interact. energy: 0.428 local terms energy: -141.907037 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -890.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.115707 (E_RNA) where: Base-Base interactions energy: -620.516 where: short stacking energy: -255.919 Base-Backbone interact. energy: -1.732 local terms energy: -267.867985 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -858.336000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.336000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.336000 (E_RNA) where: Base-Base interactions energy: -579.073 where: short stacking energy: -233.718 Base-Backbone interact. energy: -0.705 local terms energy: -278.557357 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -853.572945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.572945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.572945 (E_RNA) where: Base-Base interactions energy: -594.766 where: short stacking energy: -250.298 Base-Backbone interact. energy: 1.514 local terms energy: -260.321549 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -80.896 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -842.906973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.906973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.906973 (E_RNA) where: Base-Base interactions energy: -568.109 where: short stacking energy: -250.229 Base-Backbone interact. energy: -1.421 local terms energy: -273.377077 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -710.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.701200 (E_RNA) where: Base-Base interactions energy: -479.362 where: short stacking energy: -208.150 Base-Backbone interact. energy: -0.864 local terms energy: -230.474794 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -706.058620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.058620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.058620 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -196.343 Base-Backbone interact. energy: -2.090 local terms energy: -237.111370 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -58.073 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: 466 Temperature: 1.200000 Total energy: -630.299010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.299010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.299010 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.886 local terms energy: -210.891344 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -53.906 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: 466 Temperature: 1.250000 Total energy: -521.770654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.770654 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.907 local terms energy: -196.470906 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -335.424406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.424406 (E_RNA) where: Base-Base interactions energy: -186.790 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.899 local terms energy: -147.735506 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -10.489 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -204.007460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.007460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.007460 (E_RNA) where: Base-Base interactions energy: -82.051 where: short stacking energy: -72.690 Base-Backbone interact. energy: -1.140 local terms energy: -120.816943 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -895.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.053156 (E_RNA) where: Base-Base interactions energy: -617.477 where: short stacking energy: -259.807 Base-Backbone interact. energy: -1.219 local terms energy: -276.357273 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -851.096180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.096180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.096180 (E_RNA) where: Base-Base interactions energy: -573.540 where: short stacking energy: -249.696 Base-Backbone interact. energy: -0.557 local terms energy: -276.998460 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -858.138349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.138349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.138349 (E_RNA) where: Base-Base interactions energy: -594.108 where: short stacking energy: -257.064 Base-Backbone interact. energy: -0.291 local terms energy: -263.739014 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -825.158993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.158993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.158993 (E_RNA) where: Base-Base interactions energy: -581.040 where: short stacking energy: -243.450 Base-Backbone interact. energy: -0.916 local terms energy: -243.203036 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -77.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -717.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.037782 (E_RNA) where: Base-Base interactions energy: -470.848 where: short stacking energy: -212.946 Base-Backbone interact. energy: 0.259 local terms energy: -246.448517 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -647.969371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.969371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.969371 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -175.732 Base-Backbone interact. energy: -1.117 local terms energy: -213.401841 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -55.081 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -608.854326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.854326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854326 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -171.720 Base-Backbone interact. energy: -1.327 local terms energy: -230.925866 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -53.677 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -503.574928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574928 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -132.194 Base-Backbone interact. energy: -1.099 local terms energy: -185.261194 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -314.154246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.154246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.154246 (E_RNA) where: Base-Base interactions energy: -153.950 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.910 local terms energy: -159.293746 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -223.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.807375 (E_RNA) where: Base-Base interactions energy: -83.272 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.849 local terms energy: -139.687336 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -902.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.286272 (E_RNA) where: Base-Base interactions energy: -615.477 where: short stacking energy: -258.447 Base-Backbone interact. energy: -1.149 local terms energy: -285.660736 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -857.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.361987 (E_RNA) where: Base-Base interactions energy: -587.865 where: short stacking energy: -264.016 Base-Backbone interact. energy: -0.398 local terms energy: -269.098420 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -80.602 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: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -852.759595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.759595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.759595 (E_RNA) where: Base-Base interactions energy: -578.138 where: short stacking energy: -252.614 Base-Backbone interact. energy: -0.207 local terms energy: -274.414515 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -78.791 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -837.638038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.638038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.638038 (E_RNA) where: Base-Base interactions energy: -565.896 where: short stacking energy: -260.236 Base-Backbone interact. energy: -0.987 local terms energy: -270.754699 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -81.610 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -735.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.014520 (E_RNA) where: Base-Base interactions energy: -478.453 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.922 local terms energy: -255.639152 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -58.134 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -658.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.568639 (E_RNA) where: Base-Base interactions energy: -448.258 where: short stacking energy: -175.735 Base-Backbone interact. energy: 1.425 local terms energy: -211.735543 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.511 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -624.845558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.845558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.845558 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -177.396 Base-Backbone interact. energy: -1.548 local terms energy: -218.564512 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -48.571 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -548.903770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903770 (E_RNA) where: Base-Base interactions energy: -354.637 where: short stacking energy: -161.595 Base-Backbone interact. energy: 2.426 local terms energy: -196.692826 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -317.601582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.601582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.601582 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -104.966 Base-Backbone interact. energy: -2.118 local terms energy: -134.169716 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -229.947911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.947911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.947911 (E_RNA) where: Base-Base interactions energy: -93.372 where: short stacking energy: -59.446 Base-Backbone interact. energy: -1.584 local terms energy: -134.992290 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -901.015904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.015904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.015904 (E_RNA) where: Base-Base interactions energy: -615.540 where: short stacking energy: -273.620 Base-Backbone interact. energy: -0.205 local terms energy: -285.270657 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -85.928 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -872.163448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.163448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.163448 (E_RNA) where: Base-Base interactions energy: -603.973 where: short stacking energy: -258.588 Base-Backbone interact. energy: -0.183 local terms energy: -268.007517 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -841.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.426234 (E_RNA) where: Base-Base interactions energy: -586.773 where: short stacking energy: -252.222 Base-Backbone interact. energy: -0.406 local terms energy: -254.247428 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -78.998 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -845.898395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.898395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.898395 (E_RNA) where: Base-Base interactions energy: -563.161 where: short stacking energy: -250.055 Base-Backbone interact. energy: 1.757 local terms energy: -284.495044 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -739.343472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.343472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.343472 (E_RNA) where: Base-Base interactions energy: -506.408 where: short stacking energy: -210.329 Base-Backbone interact. energy: -0.592 local terms energy: -232.343590 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -678.749502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.749502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.749502 (E_RNA) where: Base-Base interactions energy: -450.970 where: short stacking energy: -183.787 Base-Backbone interact. energy: -0.372 local terms energy: -227.407776 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -56.561 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -620.535981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.535981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.535981 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -196.719 Base-Backbone interact. energy: -1.597 local terms energy: -211.156024 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.624191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624191 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -164.444 Base-Backbone interact. energy: 1.159 local terms energy: -191.095139 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -322.854310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.854310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.854310 (E_RNA) where: Base-Base interactions energy: -176.328 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.224 local terms energy: -146.302212 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -204.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189122 (E_RNA) where: Base-Base interactions energy: -75.228 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.436 local terms energy: -128.524792 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: 6.472 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: 470 Temperature: 0.900000 Total energy: -883.778640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.778640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.778640 (E_RNA) where: Base-Base interactions energy: -602.704 where: short stacking energy: -265.931 Base-Backbone interact. energy: -0.277 local terms energy: -280.797551 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -78.858 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -874.383200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.383200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.383200 (E_RNA) where: Base-Base interactions energy: -598.401 where: short stacking energy: -265.347 Base-Backbone interact. energy: -0.789 local terms energy: -275.193850 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -82.454 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -847.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.220762 (E_RNA) where: Base-Base interactions energy: -597.210 where: short stacking energy: -253.775 Base-Backbone interact. energy: -0.458 local terms energy: -249.552700 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -818.821437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.821437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.821437 (E_RNA) where: Base-Base interactions energy: -551.161 where: short stacking energy: -249.569 Base-Backbone interact. energy: -0.175 local terms energy: -267.485183 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -81.119 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -738.215290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.215290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.215290 (E_RNA) where: Base-Base interactions energy: -511.427 where: short stacking energy: -207.308 Base-Backbone interact. energy: 0.506 local terms energy: -227.294605 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -57.580 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -678.115795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.115795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.115795 (E_RNA) where: Base-Base interactions energy: -470.305 where: short stacking energy: -191.086 Base-Backbone interact. energy: 3.034 local terms energy: -210.844148 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -51.724 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: 470 Temperature: 1.200000 Total energy: -575.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518571 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.615 local terms energy: -207.279599 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -614.436523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.436523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436523 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.069 local terms energy: -212.048772 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -48.440 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -324.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.743814 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -98.254 Base-Backbone interact. energy: 0.557 local terms energy: -143.449139 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -10.907 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -208.342487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.342487 (E_RNA) where: Base-Base interactions energy: -80.270 where: short stacking energy: -45.180 Base-Backbone interact. energy: -1.620 local terms energy: -126.452555 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: 14.407 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -876.613317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.613317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.613317 (E_RNA) where: Base-Base interactions energy: -589.924 where: short stacking energy: -261.506 Base-Backbone interact. energy: -0.543 local terms energy: -286.146046 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -84.657 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -880.607712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.607712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.607712 (E_RNA) where: Base-Base interactions energy: -609.281 where: short stacking energy: -264.363 Base-Backbone interact. energy: -0.777 local terms energy: -270.549766 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -79.518 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -875.730201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.730201 (E_RNA) where: Base-Base interactions energy: -607.563 where: short stacking energy: -266.120 Base-Backbone interact. energy: -0.786 local terms energy: -267.380867 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -813.910870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.910870 (E_RNA) where: Base-Base interactions energy: -543.829 where: short stacking energy: -241.980 Base-Backbone interact. energy: -0.464 local terms energy: -269.617751 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -77.652 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -754.539185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.539185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.539185 (E_RNA) where: Base-Base interactions energy: -501.032 where: short stacking energy: -209.116 Base-Backbone interact. energy: -1.813 local terms energy: -251.694111 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -678.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.824113 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -197.767 Base-Backbone interact. energy: -0.307 local terms energy: -233.592334 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -596.693037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693037 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.428 local terms energy: -207.739231 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -52.503 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -586.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278962 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.662 local terms energy: -202.376043 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -336.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.885493 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -94.197 Base-Backbone interact. energy: 0.702 local terms energy: -162.883325 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -212.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533793 (E_RNA) where: Base-Base interactions energy: -74.648 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.902 local terms energy: -136.982919 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -883.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.566340 (E_RNA) where: Base-Base interactions energy: -599.775 where: short stacking energy: -265.287 Base-Backbone interact. energy: 1.971 local terms energy: -285.761564 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -84.943 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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -867.707520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.707520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.707520 (E_RNA) where: Base-Base interactions energy: -588.018 where: short stacking energy: -263.469 Base-Backbone interact. energy: -0.095 local terms energy: -279.594819 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -85.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -827.592490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.592490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.592490 (E_RNA) where: Base-Base interactions energy: -561.405 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.326 local terms energy: -265.861338 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -81.763 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -813.336561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.336561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.336561 (E_RNA) where: Base-Base interactions energy: -573.097 where: short stacking energy: -239.077 Base-Backbone interact. energy: -0.255 local terms energy: -239.984387 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -68.673 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -755.105554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.105554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.105554 (E_RNA) where: Base-Base interactions energy: -511.981 where: short stacking energy: -217.896 Base-Backbone interact. energy: -1.694 local terms energy: -241.430456 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -69.449 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -726.045554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.045554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.045554 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -211.264 Base-Backbone interact. energy: -0.541 local terms energy: -232.019706 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -68.982 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: 472 Temperature: 1.200000 Total energy: -614.999930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.999930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999930 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.749 local terms energy: -231.247508 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -557.689582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689582 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.528 local terms energy: -213.088146 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.833 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: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -309.782261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.782261 (E_RNA) where: Base-Base interactions energy: -155.470 where: short stacking energy: -87.270 Base-Backbone interact. energy: 2.066 local terms energy: -156.378826 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -228.486021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.486021 (E_RNA) where: Base-Base interactions energy: -98.227 where: short stacking energy: -66.017 Base-Backbone interact. energy: -1.851 local terms energy: -128.408317 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -889.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.437290 (E_RNA) where: Base-Base interactions energy: -611.413 where: short stacking energy: -280.912 Base-Backbone interact. energy: -0.638 local terms energy: -277.386188 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -84.953 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -872.684807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.684807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.684807 (E_RNA) where: Base-Base interactions energy: -589.653 where: short stacking energy: -261.831 Base-Backbone interact. energy: -0.555 local terms energy: -282.476805 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -85.351 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -862.240249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.240249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.240249 (E_RNA) where: Base-Base interactions energy: -587.575 where: short stacking energy: -256.012 Base-Backbone interact. energy: -1.256 local terms energy: -273.409074 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -33.700 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -830.963052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.963052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.963052 (E_RNA) where: Base-Base interactions energy: -575.496 where: short stacking energy: -251.469 Base-Backbone interact. energy: -0.612 local terms energy: -254.855749 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -771.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.826996 (E_RNA) where: Base-Base interactions energy: -505.452 where: short stacking energy: -212.069 Base-Backbone interact. energy: -0.230 local terms energy: -266.145232 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -67.544 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -749.130283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.130283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.130283 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -216.436 Base-Backbone interact. energy: -0.193 local terms energy: -235.262832 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -71.371 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -562.070946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070946 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -185.312 Base-Backbone interact. energy: 1.028 local terms energy: -182.954507 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.670 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -585.156329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156329 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -158.578 Base-Backbone interact. energy: 0.331 local terms energy: -202.252286 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -43.241 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -331.852757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852757 (E_RNA) where: Base-Base interactions energy: -158.569 where: short stacking energy: -92.800 Base-Backbone interact. energy: 0.535 local terms energy: -173.819268 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -10.351 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -229.319572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.319572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.319572 (E_RNA) where: Base-Base interactions energy: -91.065 where: short stacking energy: -47.012 Base-Backbone interact. energy: 0.048 local terms energy: -138.302610 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: 11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -887.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.839925 (E_RNA) where: Base-Base interactions energy: -604.355 where: short stacking energy: -259.618 Base-Backbone interact. energy: -0.760 local terms energy: -282.725306 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -870.814782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.814782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.814782 (E_RNA) where: Base-Base interactions energy: -583.608 where: short stacking energy: -255.509 Base-Backbone interact. energy: -2.087 local terms energy: -285.119228 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -80.123 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: 474 Temperature: 1.000000 Total energy: -863.174529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.174529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.174529 (E_RNA) where: Base-Base interactions energy: -590.144 where: short stacking energy: -242.933 Base-Backbone interact. energy: -0.896 local terms energy: -272.134426 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -76.393 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -850.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.636848 (E_RNA) where: Base-Base interactions energy: -573.382 where: short stacking energy: -238.928 Base-Backbone interact. energy: -1.829 local terms energy: -275.425465 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -746.871783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.871783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.871783 (E_RNA) where: Base-Base interactions energy: -508.275 where: short stacking energy: -212.750 Base-Backbone interact. energy: -1.139 local terms energy: -237.457755 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -62.980 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -740.564730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.564730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.564730 (E_RNA) where: Base-Base interactions energy: -504.638 where: short stacking energy: -208.752 Base-Backbone interact. energy: -1.778 local terms energy: -234.148719 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -64.147 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -539.580793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580793 (E_RNA) where: Base-Base interactions energy: -333.376 where: short stacking energy: -162.257 Base-Backbone interact. energy: 1.481 local terms energy: -207.685101 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -40.110 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -570.959042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959042 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -169.537 Base-Backbone interact. energy: 0.161 local terms energy: -188.407427 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -332.724601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.724601 (E_RNA) where: Base-Base interactions energy: -167.708 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.746 local terms energy: -164.270377 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -222.529896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.529896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529896 (E_RNA) where: Base-Base interactions energy: -108.510 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.404 local terms energy: -113.616186 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -18.068 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -895.874102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.874102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.874102 (E_RNA) where: Base-Base interactions energy: -622.083 where: short stacking energy: -272.392 Base-Backbone interact. energy: -0.298 local terms energy: -273.492784 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -81.835 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -864.231096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.231096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.231096 (E_RNA) where: Base-Base interactions energy: -593.651 where: short stacking energy: -257.707 Base-Backbone interact. energy: -0.762 local terms energy: -269.818058 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -79.698 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -886.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.207852 (E_RNA) where: Base-Base interactions energy: -620.635 where: short stacking energy: -264.781 Base-Backbone interact. energy: -0.516 local terms energy: -265.056662 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -846.180040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.180040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.180040 (E_RNA) where: Base-Base interactions energy: -588.418 where: short stacking energy: -231.709 Base-Backbone interact. energy: -0.960 local terms energy: -256.802351 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -78.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -760.499014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.499014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.499014 (E_RNA) where: Base-Base interactions energy: -524.213 where: short stacking energy: -221.091 Base-Backbone interact. energy: 0.012 local terms energy: -236.298382 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -741.231963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.231963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.231963 (E_RNA) where: Base-Base interactions energy: -500.493 where: short stacking energy: -194.650 Base-Backbone interact. energy: -0.564 local terms energy: -240.175219 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -66.533 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -526.906710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906710 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.689 local terms energy: -190.134234 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -43.739 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -491.988641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.988641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988641 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -131.514 Base-Backbone interact. energy: -1.186 local terms energy: -185.066751 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -30.781 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -346.178024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.178024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178024 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -109.013 Base-Backbone interact. energy: -1.890 local terms energy: -136.551306 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.157 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -228.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.089733 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.261 local terms energy: -153.190606 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -900.313363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.313363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.313363 (E_RNA) where: Base-Base interactions energy: -615.973 where: short stacking energy: -260.363 Base-Backbone interact. energy: -0.732 local terms energy: -283.608378 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -82.042 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -870.343764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.343764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.343764 (E_RNA) where: Base-Base interactions energy: -595.935 where: short stacking energy: -256.914 Base-Backbone interact. energy: -0.920 local terms energy: -273.488194 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -876.117389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.117389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.117389 (E_RNA) where: Base-Base interactions energy: -600.256 where: short stacking energy: -244.026 Base-Backbone interact. energy: -0.379 local terms energy: -275.482364 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -83.638 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: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -849.856548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.856548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.856548 (E_RNA) where: Base-Base interactions energy: -592.445 where: short stacking energy: -248.681 Base-Backbone interact. energy: -0.792 local terms energy: -256.619704 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -80.241 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -751.435897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.435897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.435897 (E_RNA) where: Base-Base interactions energy: -514.300 where: short stacking energy: -222.015 Base-Backbone interact. energy: -0.167 local terms energy: -236.969293 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -730.888889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.888889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.888889 (E_RNA) where: Base-Base interactions energy: -500.299 where: short stacking energy: -224.557 Base-Backbone interact. energy: -1.148 local terms energy: -229.442066 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -72.652 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -561.352490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352490 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -140.712 Base-Backbone interact. energy: -1.505 local terms energy: -195.745816 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -24.697 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -506.104729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104729 (E_RNA) where: Base-Base interactions energy: -321.804 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.851 local terms energy: -183.449690 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -393.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.367949 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -112.260 Base-Backbone interact. energy: 0.219 local terms energy: -155.390616 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -231.798433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.798433 (E_RNA) where: Base-Base interactions energy: -110.140 where: short stacking energy: -66.497 Base-Backbone interact. energy: -1.521 local terms energy: -120.137787 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: 17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -882.229580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.229580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.229580 (E_RNA) where: Base-Base interactions energy: -600.241 where: short stacking energy: -260.954 Base-Backbone interact. energy: -1.534 local terms energy: -280.454698 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -86.669 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -881.106495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.106495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.106495 (E_RNA) where: Base-Base interactions energy: -601.253 where: short stacking energy: -264.170 Base-Backbone interact. energy: -1.390 local terms energy: -278.463715 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -84.830 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: 477 Temperature: 1.000000 Total energy: -879.524806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.524806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.524806 (E_RNA) where: Base-Base interactions energy: -611.509 where: short stacking energy: -250.491 Base-Backbone interact. energy: -1.500 local terms energy: -266.516361 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -28.129 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -839.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.782126 (E_RNA) where: Base-Base interactions energy: -582.291 where: short stacking energy: -236.120 Base-Backbone interact. energy: -0.767 local terms energy: -256.724029 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -778.658880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.658880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.658880 (E_RNA) where: Base-Base interactions energy: -527.795 where: short stacking energy: -234.144 Base-Backbone interact. energy: -1.415 local terms energy: -249.448599 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -73.354 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -680.164236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.164236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.164236 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.376 local terms energy: -214.398169 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -52.393 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -546.807799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807799 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -157.118 Base-Backbone interact. energy: -1.289 local terms energy: -196.771880 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -40.925 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -542.889411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889411 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.513 local terms energy: -200.266404 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -34.652 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -460.830057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830057 (E_RNA) where: Base-Base interactions energy: -277.004 where: short stacking energy: -134.140 Base-Backbone interact. energy: -1.467 local terms energy: -182.359198 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -29.037 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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -210.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.055553 (E_RNA) where: Base-Base interactions energy: -71.908 where: short stacking energy: -59.215 Base-Backbone interact. energy: 2.125 local terms energy: -140.271964 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -887.475258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.475258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.475258 (E_RNA) where: Base-Base interactions energy: -598.142 where: short stacking energy: -259.089 Base-Backbone interact. energy: -0.274 local terms energy: -289.058847 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -43.496 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: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -867.918257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.918257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.918257 (E_RNA) where: Base-Base interactions energy: -588.992 where: short stacking energy: -263.484 Base-Backbone interact. energy: -0.550 local terms energy: -278.377189 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -861.458862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.458862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.458862 (E_RNA) where: Base-Base interactions energy: -607.346 where: short stacking energy: -259.410 Base-Backbone interact. energy: -0.660 local terms energy: -253.453159 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -75.423 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -838.449977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.449977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.449977 (E_RNA) where: Base-Base interactions energy: -584.037 where: short stacking energy: -258.595 Base-Backbone interact. energy: -1.943 local terms energy: -252.469279 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -75.216 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -765.388589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.388589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.388589 (E_RNA) where: Base-Base interactions energy: -511.717 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.039 local terms energy: -253.632862 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -694.798379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.798379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.798379 (E_RNA) where: Base-Base interactions energy: -463.338 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.164 local terms energy: -231.296635 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -51.073 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: 478 Temperature: 1.200000 Total energy: -598.457911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457911 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -176.987 Base-Backbone interact. energy: -1.921 local terms energy: -216.713632 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -50.515 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -536.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064890 (E_RNA) where: Base-Base interactions energy: -356.052 where: short stacking energy: -164.406 Base-Backbone interact. energy: -1.259 local terms energy: -178.753831 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.839 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -412.934824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.934824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.934824 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.691 local terms energy: -162.132491 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -198.669203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669203 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.695 local terms energy: -126.097473 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: 8.460 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -891.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.287970 (E_RNA) where: Base-Base interactions energy: -594.834 where: short stacking energy: -268.502 Base-Backbone interact. energy: -0.442 local terms energy: -296.012041 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -872.727392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.727392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.727392 (E_RNA) where: Base-Base interactions energy: -613.598 where: short stacking energy: -258.431 Base-Backbone interact. energy: -1.004 local terms energy: -258.125195 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -82.448 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -846.763968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.763968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.763968 (E_RNA) where: Base-Base interactions energy: -576.605 where: short stacking energy: -251.612 Base-Backbone interact. energy: -0.323 local terms energy: -269.836289 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -84.017 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -842.330719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.330719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.330719 (E_RNA) where: Base-Base interactions energy: -578.434 where: short stacking energy: -231.263 Base-Backbone interact. energy: -1.161 local terms energy: -262.735595 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -786.374221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.374221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.374221 (E_RNA) where: Base-Base interactions energy: -550.138 where: short stacking energy: -225.025 Base-Backbone interact. energy: -2.195 local terms energy: -234.041898 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -673.812310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.812310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.812310 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -206.543 Base-Backbone interact. energy: -0.182 local terms energy: -206.316403 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -53.905 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -558.138332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138332 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -160.190 Base-Backbone interact. energy: -1.135 local terms energy: -199.277959 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -30.124 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -528.792588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792588 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -160.828 Base-Backbone interact. energy: -2.997 local terms energy: -175.133478 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -38.005 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -370.041215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.041215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.041215 (E_RNA) where: Base-Base interactions energy: -201.865 where: short stacking energy: -114.732 Base-Backbone interact. energy: -1.191 local terms energy: -166.985486 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -18.632 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -218.146876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.146876 (E_RNA) where: Base-Base interactions energy: -71.870 where: short stacking energy: -66.221 Base-Backbone interact. energy: -1.088 local terms energy: -145.188416 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: 7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -894.032813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.032813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.032813 (E_RNA) where: Base-Base interactions energy: -634.694 where: short stacking energy: -253.823 Base-Backbone interact. energy: -0.106 local terms energy: -259.233205 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -73.517 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: 480 Temperature: 0.950000 Total energy: -867.296698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.296698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.296698 (E_RNA) where: Base-Base interactions energy: -593.013 where: short stacking energy: -252.524 Base-Backbone interact. energy: -1.821 local terms energy: -272.462313 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -82.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -859.272243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.272243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.272243 (E_RNA) where: Base-Base interactions energy: -587.211 where: short stacking energy: -241.514 Base-Backbone interact. energy: 0.363 local terms energy: -272.423502 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -72.252 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: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -811.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.348013 (E_RNA) where: Base-Base interactions energy: -559.195 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.842 local terms energy: -251.311375 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -77.498 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -718.295070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.295070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.295070 (E_RNA) where: Base-Base interactions energy: -481.654 where: short stacking energy: -206.203 Base-Backbone interact. energy: -0.534 local terms energy: -236.107298 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -60.281 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -735.085311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085311 (E_RNA) where: Base-Base interactions energy: -489.378 where: short stacking energy: -206.192 Base-Backbone interact. energy: -1.500 local terms energy: -244.207334 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -60.133 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: 480 Temperature: 1.200000 Total energy: -569.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651547 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.116 local terms energy: -209.480733 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -34.029 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -573.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054812 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -167.805 Base-Backbone interact. energy: 2.424 local terms energy: -198.287074 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -37.307 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -320.905528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.905528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905528 (E_RNA) where: Base-Base interactions energy: -167.921 where: short stacking energy: -83.653 Base-Backbone interact. energy: -1.017 local terms energy: -151.968119 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -206.803056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.803056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803056 (E_RNA) where: Base-Base interactions energy: -91.042 where: short stacking energy: -53.976 Base-Backbone interact. energy: 1.883 local terms energy: -117.644417 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -899.306882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.306882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.306882 (E_RNA) where: Base-Base interactions energy: -633.280 where: short stacking energy: -261.748 Base-Backbone interact. energy: 0.639 local terms energy: -266.666760 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -870.950458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.950458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.950458 (E_RNA) where: Base-Base interactions energy: -606.262 where: short stacking energy: -253.829 Base-Backbone interact. energy: -1.013 local terms energy: -263.675292 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -33.290 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -853.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.302780 (E_RNA) where: Base-Base interactions energy: -576.112 where: short stacking energy: -249.262 Base-Backbone interact. energy: -0.879 local terms energy: -276.311192 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -818.730962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.730962 (E_RNA) where: Base-Base interactions energy: -550.366 where: short stacking energy: -251.043 Base-Backbone interact. energy: -0.047 local terms energy: -268.318056 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -717.728171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.728171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.728171 (E_RNA) where: Base-Base interactions energy: -494.820 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.759 local terms energy: -222.149209 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -728.657893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.657893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.657893 (E_RNA) where: Base-Base interactions energy: -502.023 where: short stacking energy: -208.013 Base-Backbone interact. energy: -0.492 local terms energy: -226.142313 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -560.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392533 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -149.627 Base-Backbone interact. energy: -2.455 local terms energy: -204.808011 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -39.185 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -511.225607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225607 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.279 local terms energy: -188.758738 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -31.490 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -342.309004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.309004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.309004 (E_RNA) where: Base-Base interactions energy: -171.249 where: short stacking energy: -101.655 Base-Backbone interact. energy: 1.232 local terms energy: -172.291579 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -33.633 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -214.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.982560 (E_RNA) where: Base-Base interactions energy: -89.166 where: short stacking energy: -54.778 Base-Backbone interact. energy: 0.685 local terms energy: -126.501740 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 3.009 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -865.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.104051 (E_RNA) where: Base-Base interactions energy: -588.264 where: short stacking energy: -243.045 Base-Backbone interact. energy: -0.524 local terms energy: -276.315799 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -886.305546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.305546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.305546 (E_RNA) where: Base-Base interactions energy: -620.541 where: short stacking energy: -260.926 Base-Backbone interact. energy: -0.363 local terms energy: -265.400971 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -31.215 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -838.542398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.542398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.542398 (E_RNA) where: Base-Base interactions energy: -593.618 where: short stacking energy: -260.821 Base-Backbone interact. energy: 0.265 local terms energy: -245.189585 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -797.227149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.227149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.227149 (E_RNA) where: Base-Base interactions energy: -531.428 where: short stacking energy: -226.262 Base-Backbone interact. energy: -0.098 local terms energy: -265.701352 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -76.023 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -716.336294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.336294 (E_RNA) where: Base-Base interactions energy: -493.139 where: short stacking energy: -217.461 Base-Backbone interact. energy: -2.565 local terms energy: -220.632325 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -62.464 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: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -730.127379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.127379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.127379 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -217.116 Base-Backbone interact. energy: -0.607 local terms energy: -216.954996 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -569.136143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136143 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -162.886 Base-Backbone interact. energy: -1.216 local terms energy: -188.038046 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -38.810 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -486.390832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390832 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -120.480 Base-Backbone interact. energy: 0.906 local terms energy: -194.480144 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -20.716 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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -324.947008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.947008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.947008 (E_RNA) where: Base-Base interactions energy: -170.989 where: short stacking energy: -102.010 Base-Backbone interact. energy: 4.988 local terms energy: -158.945190 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -8.320 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -231.470202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.470202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.470202 (E_RNA) where: Base-Base interactions energy: -87.126 where: short stacking energy: -64.512 Base-Backbone interact. energy: 4.048 local terms energy: -148.391545 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: 0.683 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -884.637337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.637337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.637337 (E_RNA) where: Base-Base interactions energy: -606.518 where: short stacking energy: -260.500 Base-Backbone interact. energy: -0.433 local terms energy: -277.686332 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -84.027 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -881.633968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.633968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.633968 (E_RNA) where: Base-Base interactions energy: -607.337 where: short stacking energy: -261.214 Base-Backbone interact. energy: -0.762 local terms energy: -273.535216 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -75.669 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -851.891050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.891050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.891050 (E_RNA) where: Base-Base interactions energy: -581.976 where: short stacking energy: -250.215 Base-Backbone interact. energy: -0.888 local terms energy: -269.026880 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -84.122 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -828.401471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.401471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.401471 (E_RNA) where: Base-Base interactions energy: -561.757 where: short stacking energy: -242.838 Base-Backbone interact. energy: 0.063 local terms energy: -266.707757 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -77.689 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -698.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.871036 (E_RNA) where: Base-Base interactions energy: -458.164 where: short stacking energy: -196.358 Base-Backbone interact. energy: -0.796 local terms energy: -239.910698 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -752.288663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.288663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.288663 (E_RNA) where: Base-Base interactions energy: -497.928 where: short stacking energy: -212.902 Base-Backbone interact. energy: 0.574 local terms energy: -254.934177 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -65.621 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: 483 Temperature: 1.200000 Total energy: -558.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095469 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -145.389 Base-Backbone interact. energy: 3.081 local terms energy: -182.942432 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -30.699 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -453.962543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.962543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.962543 (E_RNA) where: Base-Base interactions energy: -274.902 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.286 local terms energy: -178.774951 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -338.493073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.493073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493073 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.499 local terms energy: -165.503611 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -229.902004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.902004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902004 (E_RNA) where: Base-Base interactions energy: -100.659 where: short stacking energy: -65.443 Base-Backbone interact. energy: 2.648 local terms energy: -131.891722 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -872.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.031413 (E_RNA) where: Base-Base interactions energy: -600.920 where: short stacking energy: -260.715 Base-Backbone interact. energy: 2.243 local terms energy: -273.355050 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -79.783 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -867.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.068181 (E_RNA) where: Base-Base interactions energy: -602.613 where: short stacking energy: -257.002 Base-Backbone interact. energy: -0.901 local terms energy: -263.554434 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -78.693 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -866.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.117460 (E_RNA) where: Base-Base interactions energy: -589.703 where: short stacking energy: -258.590 Base-Backbone interact. energy: -0.411 local terms energy: -276.003192 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -81.926 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -812.250420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.250420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.250420 (E_RNA) where: Base-Base interactions energy: -548.240 where: short stacking energy: -249.044 Base-Backbone interact. energy: 1.328 local terms energy: -265.338303 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -77.410 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: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -753.839863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.839863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.839863 (E_RNA) where: Base-Base interactions energy: -512.554 where: short stacking energy: -209.507 Base-Backbone interact. energy: -0.678 local terms energy: -240.607274 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -695.122049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.122049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.122049 (E_RNA) where: Base-Base interactions energy: -468.678 where: short stacking energy: -206.562 Base-Backbone interact. energy: -0.733 local terms energy: -225.710504 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -57.770 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -547.994400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.994400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994400 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -161.497 Base-Backbone interact. energy: 0.641 local terms energy: -196.488131 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -38.273 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -457.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.631669 (E_RNA) where: Base-Base interactions energy: -277.230 where: short stacking energy: -127.454 Base-Backbone interact. energy: -1.195 local terms energy: -179.206977 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -30.860 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -336.732684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.732684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.732684 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -103.304 Base-Backbone interact. energy: 0.459 local terms energy: -160.568436 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -214.494688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.494688 (E_RNA) where: Base-Base interactions energy: -73.941 where: short stacking energy: -59.085 Base-Backbone interact. energy: -1.417 local terms energy: -139.136652 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -1.758 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -886.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.902071 (E_RNA) where: Base-Base interactions energy: -607.922 where: short stacking energy: -260.614 Base-Backbone interact. energy: 0.888 local terms energy: -279.868266 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -83.662 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -873.984907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.984907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.984907 (E_RNA) where: Base-Base interactions energy: -602.803 where: short stacking energy: -258.810 Base-Backbone interact. energy: -1.019 local terms energy: -270.162497 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -84.032 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -843.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.592870 (E_RNA) where: Base-Base interactions energy: -589.134 where: short stacking energy: -235.928 Base-Backbone interact. energy: -0.400 local terms energy: -254.059424 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -30.633 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -792.081009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.081009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.081009 (E_RNA) where: Base-Base interactions energy: -545.261 where: short stacking energy: -230.672 Base-Backbone interact. energy: 0.525 local terms energy: -247.345367 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -35.750 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: 485 Temperature: 1.100000 Total energy: -755.589504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.589504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.589504 (E_RNA) where: Base-Base interactions energy: -509.489 where: short stacking energy: -222.875 Base-Backbone interact. energy: -0.798 local terms energy: -245.302488 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -59.173 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: 485 Temperature: 1.150000 Total energy: -699.891136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.891136 (E_RNA) where: Base-Base interactions energy: -471.503 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.544 local terms energy: -227.844625 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -47.148 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -533.172573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172573 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -129.151 Base-Backbone interact. energy: -1.474 local terms energy: -202.929172 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -35.747 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -480.687317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687317 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -140.448 Base-Backbone interact. energy: -1.206 local terms energy: -187.156947 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -434.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.246668 (E_RNA) where: Base-Base interactions energy: -267.555 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.265 local terms energy: -166.426182 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -20.132 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: 485 Temperature: 1.350000 Total energy: -225.497994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.497994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.497994 (E_RNA) where: Base-Base interactions energy: -87.120 where: short stacking energy: -83.035 Base-Backbone interact. energy: 0.157 local terms energy: -138.535474 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -899.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.293239 (E_RNA) where: Base-Base interactions energy: -607.659 where: short stacking energy: -272.199 Base-Backbone interact. energy: -0.123 local terms energy: -291.510345 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -878.319046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.319046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.319046 (E_RNA) where: Base-Base interactions energy: -594.425 where: short stacking energy: -250.449 Base-Backbone interact. energy: -0.097 local terms energy: -283.796972 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -853.740879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.740879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.740879 (E_RNA) where: Base-Base interactions energy: -592.919 where: short stacking energy: -259.555 Base-Backbone interact. energy: -0.469 local terms energy: -260.352847 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -77.778 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -803.505755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.505755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.505755 (E_RNA) where: Base-Base interactions energy: -537.685 where: short stacking energy: -247.013 Base-Backbone interact. energy: -0.341 local terms energy: -265.480087 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -711.841722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.841722 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -176.121 Base-Backbone interact. energy: 0.111 local terms energy: -245.225262 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -59.766 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -703.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.006661 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -198.190 Base-Backbone interact. energy: 1.049 local terms energy: -247.537260 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -56.912 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -529.092657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092657 (E_RNA) where: Base-Base interactions energy: -335.604 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.480 local terms energy: -192.008992 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -476.254440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254440 (E_RNA) where: Base-Base interactions energy: -301.281 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.735 local terms energy: -175.708892 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -34.284 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -436.047532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.047532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.047532 (E_RNA) where: Base-Base interactions energy: -273.205 where: short stacking energy: -124.640 Base-Backbone interact. energy: -2.332 local terms energy: -160.510882 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -20.373 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -204.376259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.376259 (E_RNA) where: Base-Base interactions energy: -59.055 where: short stacking energy: -56.191 Base-Backbone interact. energy: 0.034 local terms energy: -145.355280 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -887.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.182946 (E_RNA) where: Base-Base interactions energy: -603.975 where: short stacking energy: -251.242 Base-Backbone interact. energy: -1.511 local terms energy: -281.696887 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -79.748 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -882.263378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.263378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.263378 (E_RNA) where: Base-Base interactions energy: -608.800 where: short stacking energy: -253.680 Base-Backbone interact. energy: -0.130 local terms energy: -273.333197 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -834.111211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.111211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.111211 (E_RNA) where: Base-Base interactions energy: -569.470 where: short stacking energy: -242.726 Base-Backbone interact. energy: -0.388 local terms energy: -264.253578 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -79.120 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -801.554899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.554899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.554899 (E_RNA) where: Base-Base interactions energy: -542.932 where: short stacking energy: -256.233 Base-Backbone interact. energy: -0.953 local terms energy: -257.669689 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -79.667 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -699.263473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.263473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.263473 (E_RNA) where: Base-Base interactions energy: -474.863 where: short stacking energy: -195.421 Base-Backbone interact. energy: 0.512 local terms energy: -224.912578 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -704.530307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.530307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.530307 (E_RNA) where: Base-Base interactions energy: -475.356 where: short stacking energy: -203.181 Base-Backbone interact. energy: 0.655 local terms energy: -229.829364 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -542.740831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740831 (E_RNA) where: Base-Base interactions energy: -354.101 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.857 local terms energy: -187.783328 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -40.555 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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -395.159778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159778 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -101.561 Base-Backbone interact. energy: -1.549 local terms energy: -174.234030 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -16.959 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -407.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.921941 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -104.249 Base-Backbone interact. energy: -0.828 local terms energy: -175.396556 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -214.017525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.017525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017525 (E_RNA) where: Base-Base interactions energy: -74.473 where: short stacking energy: -60.828 Base-Backbone interact. energy: 0.574 local terms energy: -140.117594 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: 3.377 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: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -888.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.431885 (E_RNA) where: Base-Base interactions energy: -603.109 where: short stacking energy: -267.811 Base-Backbone interact. energy: -0.001 local terms energy: -285.322657 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -83.861 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -882.664925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.664925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.664925 (E_RNA) where: Base-Base interactions energy: -615.949 where: short stacking energy: -264.448 Base-Backbone interact. energy: 0.671 local terms energy: -267.386611 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -84.018 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -825.080311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.080311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.080311 (E_RNA) where: Base-Base interactions energy: -564.588 where: short stacking energy: -245.032 Base-Backbone interact. energy: -0.559 local terms energy: -259.933724 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -74.108 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: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -830.613046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.613046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.613046 (E_RNA) where: Base-Base interactions energy: -574.345 where: short stacking energy: -226.262 Base-Backbone interact. energy: 0.403 local terms energy: -256.670727 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -72.368 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -737.860715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.860715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.860715 (E_RNA) where: Base-Base interactions energy: -496.488 where: short stacking energy: -220.921 Base-Backbone interact. energy: -0.684 local terms energy: -240.688854 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -36.788 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: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -722.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.555215 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -206.571 Base-Backbone interact. energy: 0.287 local terms energy: -224.713368 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -64.916 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -565.261661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261661 (E_RNA) where: Base-Base interactions energy: -350.501 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.390 local terms energy: -214.370165 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -42.408 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -412.329301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.329301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.329301 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.950 local terms energy: -166.675645 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -23.805 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -395.560492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.560492 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -119.323 Base-Backbone interact. energy: 3.023 local terms energy: -165.411469 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -212.956377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.956377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.956377 (E_RNA) where: Base-Base interactions energy: -82.031 where: short stacking energy: -63.366 Base-Backbone interact. energy: 0.261 local terms energy: -131.185852 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -891.058572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.058572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.058572 (E_RNA) where: Base-Base interactions energy: -603.381 where: short stacking energy: -257.409 Base-Backbone interact. energy: -0.065 local terms energy: -287.612722 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -84.674 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -840.307572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.307572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.307572 (E_RNA) where: Base-Base interactions energy: -570.892 where: short stacking energy: -260.230 Base-Backbone interact. energy: -0.629 local terms energy: -268.786182 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -35.726 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -836.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.544298 (E_RNA) where: Base-Base interactions energy: -584.723 where: short stacking energy: -250.921 Base-Backbone interact. energy: -0.454 local terms energy: -251.366567 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -31.670 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -824.431614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.431614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.431614 (E_RNA) where: Base-Base interactions energy: -575.095 where: short stacking energy: -241.210 Base-Backbone interact. energy: 0.859 local terms energy: -250.195803 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -67.890 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -753.621724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.621724 (E_RNA) where: Base-Base interactions energy: -507.390 where: short stacking energy: -221.981 Base-Backbone interact. energy: -0.592 local terms energy: -245.639991 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -71.619 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: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -690.930649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.930649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.930649 (E_RNA) where: Base-Base interactions energy: -472.124 where: short stacking energy: -187.694 Base-Backbone interact. energy: -1.242 local terms energy: -217.564572 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -559.233572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233572 (E_RNA) where: Base-Base interactions energy: -375.388 where: short stacking energy: -159.153 Base-Backbone interact. energy: -1.210 local terms energy: -182.635342 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -30.471 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: 489 Temperature: 1.250000 Total energy: -394.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006492 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.798 local terms energy: -185.397638 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -367.867168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867168 (E_RNA) where: Base-Base interactions energy: -207.366 where: short stacking energy: -86.886 Base-Backbone interact. energy: 1.185 local terms energy: -161.686862 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -226.962685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962685 (E_RNA) where: Base-Base interactions energy: -64.208 where: short stacking energy: -65.783 Base-Backbone interact. energy: 0.113 local terms energy: -162.867646 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -880.114151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.114151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.114151 (E_RNA) where: Base-Base interactions energy: -602.644 where: short stacking energy: -259.517 Base-Backbone interact. energy: -0.308 local terms energy: -277.162039 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -831.545142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.545142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.545142 (E_RNA) where: Base-Base interactions energy: -564.709 where: short stacking energy: -247.687 Base-Backbone interact. energy: -0.486 local terms energy: -266.350266 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -79.109 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -855.891230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.891230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.891230 (E_RNA) where: Base-Base interactions energy: -596.411 where: short stacking energy: -247.471 Base-Backbone interact. energy: -0.296 local terms energy: -259.184285 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -837.827969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.827969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827969 (E_RNA) where: Base-Base interactions energy: -572.807 where: short stacking energy: -243.699 Base-Backbone interact. energy: -1.496 local terms energy: -263.524977 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -33.862 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -756.612237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.612237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612237 (E_RNA) where: Base-Base interactions energy: -513.805 where: short stacking energy: -233.842 Base-Backbone interact. energy: -1.279 local terms energy: -241.528031 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -64.497 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: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -683.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317228 (E_RNA) where: Base-Base interactions energy: -466.033 where: short stacking energy: -184.269 Base-Backbone interact. energy: -1.895 local terms energy: -215.389621 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -55.034 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: 490 Temperature: 1.200000 Total energy: -575.862961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862961 (E_RNA) where: Base-Base interactions energy: -364.746 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.945 local terms energy: -210.172885 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -40.313 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -384.847243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.847243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847243 (E_RNA) where: Base-Base interactions energy: -231.498 where: short stacking energy: -114.868 Base-Backbone interact. energy: -1.241 local terms energy: -152.108543 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -9.256 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -384.652450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.652450 (E_RNA) where: Base-Base interactions energy: -222.631 where: short stacking energy: -109.424 Base-Backbone interact. energy: -1.332 local terms energy: -160.688971 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -24.778 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -215.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.523119 (E_RNA) where: Base-Base interactions energy: -59.628 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.188 local terms energy: -155.707067 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -891.897532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.897532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.897532 (E_RNA) where: Base-Base interactions energy: -610.781 where: short stacking energy: -267.013 Base-Backbone interact. energy: -0.945 local terms energy: -280.172017 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -835.904179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.904179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.904179 (E_RNA) where: Base-Base interactions energy: -567.798 where: short stacking energy: -241.388 Base-Backbone interact. energy: -0.161 local terms energy: -267.945432 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -76.754 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -854.263999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.263999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.263999 (E_RNA) where: Base-Base interactions energy: -579.966 where: short stacking energy: -240.779 Base-Backbone interact. energy: -0.111 local terms energy: -274.186345 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -853.115245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.115245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.115245 (E_RNA) where: Base-Base interactions energy: -579.885 where: short stacking energy: -238.991 Base-Backbone interact. energy: 0.429 local terms energy: -273.658925 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -42.633 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -755.651229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.651229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.651229 (E_RNA) where: Base-Base interactions energy: -507.408 where: short stacking energy: -217.451 Base-Backbone interact. energy: -1.058 local terms energy: -247.185708 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -64.719 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: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -677.140459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.140459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.140459 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.856 local terms energy: -227.069987 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -581.274809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274809 (E_RNA) where: Base-Base interactions energy: -375.324 where: short stacking energy: -155.343 Base-Backbone interact. energy: 0.751 local terms energy: -206.700863 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -37.271 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: 491 Temperature: 1.250000 Total energy: -413.073589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073589 (E_RNA) where: Base-Base interactions energy: -246.825 where: short stacking energy: -119.578 Base-Backbone interact. energy: 1.325 local terms energy: -167.574160 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -16.528 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -375.778445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.778445 (E_RNA) where: Base-Base interactions energy: -214.155 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.892 local terms energy: -160.731625 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -219.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325924 (E_RNA) where: Base-Base interactions energy: -76.737 where: short stacking energy: -63.202 Base-Backbone interact. energy: 1.609 local terms energy: -144.197782 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: 6.189 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -874.716880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.716880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.716880 (E_RNA) where: Base-Base interactions energy: -600.812 where: short stacking energy: -244.924 Base-Backbone interact. energy: -1.193 local terms energy: -272.711745 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -77.141 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -842.757334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.757334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.757334 (E_RNA) where: Base-Base interactions energy: -556.343 where: short stacking energy: -242.683 Base-Backbone interact. energy: -0.416 local terms energy: -285.998452 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -869.313633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.313633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.313633 (E_RNA) where: Base-Base interactions energy: -599.669 where: short stacking energy: -257.103 Base-Backbone interact. energy: -0.586 local terms energy: -269.059314 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -77.223 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -841.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.876777 (E_RNA) where: Base-Base interactions energy: -586.546 where: short stacking energy: -251.649 Base-Backbone interact. energy: -0.165 local terms energy: -255.165186 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -78.886 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -722.553658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.553658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.553658 (E_RNA) where: Base-Base interactions energy: -501.971 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.933 local terms energy: -219.650215 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -54.286 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -698.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.560770 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -212.927 Base-Backbone interact. energy: 2.872 local terms energy: -213.950932 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -61.564 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -583.957548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957548 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.540 local terms energy: -205.964767 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -443.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312506 (E_RNA) where: Base-Base interactions energy: -261.235 where: short stacking energy: -118.249 Base-Backbone interact. energy: -1.236 local terms energy: -180.841458 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -29.745 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -384.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.946415 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.688 local terms energy: -170.935243 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -15.394 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -243.578888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.578888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.578888 (E_RNA) where: Base-Base interactions energy: -100.287 where: short stacking energy: -66.556 Base-Backbone interact. energy: -1.655 local terms energy: -141.636917 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -25.366 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -907.355698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.355698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.355698 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -268.519 Base-Backbone interact. energy: -0.072 local terms energy: -281.475917 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -86.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -835.856398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.856398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.856398 (E_RNA) where: Base-Base interactions energy: -573.126 where: short stacking energy: -262.503 Base-Backbone interact. energy: 0.606 local terms energy: -263.336671 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -81.782 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: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -850.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.244104 (E_RNA) where: Base-Base interactions energy: -588.609 where: short stacking energy: -255.183 Base-Backbone interact. energy: -0.550 local terms energy: -261.085352 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -76.859 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -828.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.808318 (E_RNA) where: Base-Base interactions energy: -564.986 where: short stacking energy: -245.229 Base-Backbone interact. energy: -1.274 local terms energy: -262.548667 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -746.085088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.085088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.085088 (E_RNA) where: Base-Base interactions energy: -522.609 where: short stacking energy: -217.137 Base-Backbone interact. energy: -0.919 local terms energy: -222.556727 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -714.388282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.388282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.388282 (E_RNA) where: Base-Base interactions energy: -464.792 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.203 local terms energy: -249.392817 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -59.414 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: 493 Temperature: 1.200000 Total energy: -558.125686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125686 (E_RNA) where: Base-Base interactions energy: -354.266 where: short stacking energy: -149.287 Base-Backbone interact. energy: 1.883 local terms energy: -205.743297 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -28.438 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -516.086476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086476 (E_RNA) where: Base-Base interactions energy: -337.976 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.348 local terms energy: -177.762171 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -383.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014922 (E_RNA) where: Base-Base interactions energy: -223.491 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.286 local terms energy: -159.237587 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -209.487062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.487062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487062 (E_RNA) where: Base-Base interactions energy: -89.972 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.999 local terms energy: -118.516558 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -858.210119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.210119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.210119 (E_RNA) where: Base-Base interactions energy: -574.353 where: short stacking energy: -258.899 Base-Backbone interact. energy: -0.236 local terms energy: -283.620926 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -83.864 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -875.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.646724 (E_RNA) where: Base-Base interactions energy: -582.045 where: short stacking energy: -251.532 Base-Backbone interact. energy: -0.449 local terms energy: -293.153118 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -841.947826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.947826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.947826 (E_RNA) where: Base-Base interactions energy: -595.911 where: short stacking energy: -244.802 Base-Backbone interact. energy: 0.657 local terms energy: -246.693654 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -77.305 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -842.970316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.970316 (E_RNA) where: Base-Base interactions energy: -589.674 where: short stacking energy: -251.953 Base-Backbone interact. energy: -1.730 local terms energy: -251.566392 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -77.810 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -772.658829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.658829 (E_RNA) where: Base-Base interactions energy: -514.356 where: short stacking energy: -217.950 Base-Backbone interact. energy: -0.089 local terms energy: -258.213586 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -71.605 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -718.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.381823 (E_RNA) where: Base-Base interactions energy: -495.493 where: short stacking energy: -210.313 Base-Backbone interact. energy: -1.013 local terms energy: -221.876090 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -566.960784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960784 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.232 local terms energy: -203.451865 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -41.970 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -543.191960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191960 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -148.600 Base-Backbone interact. energy: 2.775 local terms energy: -206.499004 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -35.566 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -411.127736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.127736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.127736 (E_RNA) where: Base-Base interactions energy: -241.085 where: short stacking energy: -125.275 Base-Backbone interact. energy: 0.658 local terms energy: -170.700842 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.787 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -214.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783740 (E_RNA) where: Base-Base interactions energy: -72.841 where: short stacking energy: -72.015 Base-Backbone interact. energy: 4.003 local terms energy: -145.946079 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -5.529 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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -869.143012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.143012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.143012 (E_RNA) where: Base-Base interactions energy: -576.218 where: short stacking energy: -262.740 Base-Backbone interact. energy: -0.229 local terms energy: -292.695960 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -44.758 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -874.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.587993 (E_RNA) where: Base-Base interactions energy: -616.871 where: short stacking energy: -260.032 Base-Backbone interact. energy: -0.170 local terms energy: -257.546587 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -34.281 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -864.200222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.200222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.200222 (E_RNA) where: Base-Base interactions energy: -599.970 where: short stacking energy: -246.381 Base-Backbone interact. energy: 0.864 local terms energy: -265.094252 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -73.351 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -834.604194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.604194 (E_RNA) where: Base-Base interactions energy: -580.178 where: short stacking energy: -240.383 Base-Backbone interact. energy: -0.254 local terms energy: -254.171800 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -79.593 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -703.106562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.106562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.106562 (E_RNA) where: Base-Base interactions energy: -473.470 where: short stacking energy: -190.667 Base-Backbone interact. energy: -2.016 local terms energy: -227.619934 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -751.517058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.517058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.517058 (E_RNA) where: Base-Base interactions energy: -521.011 where: short stacking energy: -223.982 Base-Backbone interact. energy: -0.895 local terms energy: -229.610760 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -57.657 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -552.724560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.724560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724560 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.477 local terms energy: -199.763852 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -33.308 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -541.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533525 (E_RNA) where: Base-Base interactions energy: -351.297 where: short stacking energy: -146.965 Base-Backbone interact. energy: -2.485 local terms energy: -187.751296 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.573 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -429.212908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.212908 (E_RNA) where: Base-Base interactions energy: -244.666 where: short stacking energy: -118.915 Base-Backbone interact. energy: -1.013 local terms energy: -183.533569 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -217.345681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345681 (E_RNA) where: Base-Base interactions energy: -79.633 where: short stacking energy: -63.180 Base-Backbone interact. energy: -0.273 local terms energy: -137.439737 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.823 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: 496 Temperature: 0.900000 Total energy: -869.161943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.161943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.161943 (E_RNA) where: Base-Base interactions energy: -584.857 where: short stacking energy: -257.844 Base-Backbone interact. energy: -0.390 local terms energy: -283.914977 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -84.201 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -856.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.021729 (E_RNA) where: Base-Base interactions energy: -590.764 where: short stacking energy: -260.417 Base-Backbone interact. energy: -0.161 local terms energy: -265.096105 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -878.471631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.471631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.471631 (E_RNA) where: Base-Base interactions energy: -619.999 where: short stacking energy: -262.814 Base-Backbone interact. energy: 0.322 local terms energy: -258.794492 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -74.468 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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -846.470314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.470314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.470314 (E_RNA) where: Base-Base interactions energy: -587.791 where: short stacking energy: -250.866 Base-Backbone interact. energy: -0.243 local terms energy: -258.436091 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -75.406 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -762.044944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.044944 (E_RNA) where: Base-Base interactions energy: -542.048 where: short stacking energy: -224.793 Base-Backbone interact. energy: 2.445 local terms energy: -222.442682 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -60.173 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: 496 Temperature: 1.150000 Total energy: -671.929892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.929892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.929892 (E_RNA) where: Base-Base interactions energy: -454.579 where: short stacking energy: -198.066 Base-Backbone interact. energy: -0.208 local terms energy: -217.142681 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -54.061 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -585.622007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.622007 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.830 local terms energy: -233.322703 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -48.842 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -512.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.326154 (E_RNA) where: Base-Base interactions energy: -327.115 where: short stacking energy: -135.724 Base-Backbone interact. energy: -1.406 local terms energy: -183.804369 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -31.445 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -412.877391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.877391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.877391 (E_RNA) where: Base-Base interactions energy: -231.035 where: short stacking energy: -97.339 Base-Backbone interact. energy: -0.559 local terms energy: -181.282924 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -16.647 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -211.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.178575 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -46.220 Base-Backbone interact. energy: -1.006 local terms energy: -151.972678 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: 4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -869.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.982005 (E_RNA) where: Base-Base interactions energy: -575.774 where: short stacking energy: -267.085 Base-Backbone interact. energy: -0.958 local terms energy: -293.249417 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -87.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -886.249163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.249163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.249163 (E_RNA) where: Base-Base interactions energy: -615.551 where: short stacking energy: -248.217 Base-Backbone interact. energy: -0.289 local terms energy: -270.408857 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -77.149 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -847.085566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.085566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.085566 (E_RNA) where: Base-Base interactions energy: -582.408 where: short stacking energy: -244.052 Base-Backbone interact. energy: -2.134 local terms energy: -262.543941 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -71.188 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -842.478127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.478127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.478127 (E_RNA) where: Base-Base interactions energy: -565.647 where: short stacking energy: -246.566 Base-Backbone interact. energy: -0.211 local terms energy: -276.620287 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -76.869 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: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -778.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.917067 (E_RNA) where: Base-Base interactions energy: -538.472 where: short stacking energy: -227.761 Base-Backbone interact. energy: -1.165 local terms energy: -239.280249 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -66.599 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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -681.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.778202 (E_RNA) where: Base-Base interactions energy: -466.463 where: short stacking energy: -177.601 Base-Backbone interact. energy: 1.746 local terms energy: -217.060679 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -57.535 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: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -550.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509713 (E_RNA) where: Base-Base interactions energy: -340.382 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.332 local terms energy: -209.795824 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -462.440323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.440323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.440323 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -124.371 Base-Backbone interact. energy: -1.944 local terms energy: -183.075945 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -26.208 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: 497 Temperature: 1.300000 Total energy: -400.762308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.762308 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.737 local terms energy: -157.813506 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -208.004577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.004577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.004577 (E_RNA) where: Base-Base interactions energy: -63.964 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.946 local terms energy: -143.094658 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: 7.707 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: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -886.813898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.813898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.813898 (E_RNA) where: Base-Base interactions energy: -625.219 where: short stacking energy: -262.950 Base-Backbone interact. energy: 0.753 local terms energy: -262.347229 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -75.047 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: 498 Temperature: 0.950000 Total energy: -832.753472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.753472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.753472 (E_RNA) where: Base-Base interactions energy: -559.059 where: short stacking energy: -257.282 Base-Backbone interact. energy: 0.419 local terms energy: -274.113561 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -862.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.688417 (E_RNA) where: Base-Base interactions energy: -581.372 where: short stacking energy: -246.599 Base-Backbone interact. energy: 0.342 local terms energy: -281.658485 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -87.723 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -820.384582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.384582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.384582 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.662 local terms energy: -263.310136 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -75.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -763.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.104380 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -222.655 Base-Backbone interact. energy: -2.264 local terms energy: -231.470756 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -710.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.840577 (E_RNA) where: Base-Base interactions energy: -471.774 where: short stacking energy: -211.030 Base-Backbone interact. energy: 1.012 local terms energy: -240.078295 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -40.004 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -542.238708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238708 (E_RNA) where: Base-Base interactions energy: -352.384 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.357 local terms energy: -189.497706 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -411.064014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.064014 (E_RNA) where: Base-Base interactions energy: -228.366 where: short stacking energy: -119.665 Base-Backbone interact. energy: -1.184 local terms energy: -181.514151 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -25.037 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -440.497064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.497064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.497064 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.501 local terms energy: -166.694014 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -225.123864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.123864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.123864 (E_RNA) where: Base-Base interactions energy: -91.539 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.390 local terms energy: -133.194669 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: 4.636 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -905.422608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.422608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.422608 (E_RNA) where: Base-Base interactions energy: -628.604 where: short stacking energy: -253.800 Base-Backbone interact. energy: -0.429 local terms energy: -276.389875 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -80.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -866.545361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.545361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.545361 (E_RNA) where: Base-Base interactions energy: -602.377 where: short stacking energy: -253.830 Base-Backbone interact. energy: 5.363 local terms energy: -269.532027 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -34.797 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -815.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.145945 (E_RNA) where: Base-Base interactions energy: -537.303 where: short stacking energy: -245.555 Base-Backbone interact. energy: -0.192 local terms energy: -277.650798 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -845.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.529253 (E_RNA) where: Base-Base interactions energy: -580.691 where: short stacking energy: -249.197 Base-Backbone interact. energy: -0.203 local terms energy: -264.635228 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -85.102 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -772.713797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.713797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.713797 (E_RNA) where: Base-Base interactions energy: -530.567 where: short stacking energy: -225.112 Base-Backbone interact. energy: -1.257 local terms energy: -240.890005 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -27.719 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: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -655.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.747436 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -181.389 Base-Backbone interact. energy: -0.484 local terms energy: -218.450914 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -564.409060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409060 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -161.272 Base-Backbone interact. energy: 0.834 local terms energy: -203.557823 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -467.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.169133 (E_RNA) where: Base-Base interactions energy: -295.753 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.351 local terms energy: -171.065041 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.310 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -422.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.212714 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -123.889 Base-Backbone interact. energy: -1.370 local terms energy: -159.973239 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -24.974 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -210.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.067231 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -50.388 Base-Backbone interact. energy: 7.860 local terms energy: -148.237593 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: 10.429 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: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -901.019845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.019845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.019845 (E_RNA) where: Base-Base interactions energy: -624.602 where: short stacking energy: -259.190 Base-Backbone interact. energy: -0.242 local terms energy: -276.175963 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -82.338 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: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -881.419384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.419384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.419384 (E_RNA) where: Base-Base interactions energy: -609.826 where: short stacking energy: -261.151 Base-Backbone interact. energy: -3.872 local terms energy: -267.721023 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -848.143660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.143660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.143660 (E_RNA) where: Base-Base interactions energy: -573.183 where: short stacking energy: -233.712 Base-Backbone interact. energy: -0.173 local terms energy: -274.788218 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -781.466890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.466890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.466890 (E_RNA) where: Base-Base interactions energy: -514.860 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.763 local terms energy: -265.843980 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -61.822 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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -761.437483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.437483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.437483 (E_RNA) where: Base-Base interactions energy: -506.261 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.719 local terms energy: -254.457639 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -674.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.095469 (E_RNA) where: Base-Base interactions energy: -458.833 where: short stacking energy: -194.138 Base-Backbone interact. energy: -0.984 local terms energy: -214.278481 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -60.288 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: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -545.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975133 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -164.202 Base-Backbone interact. energy: 0.843 local terms energy: -215.621103 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -45.389 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -431.565151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.565151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.565151 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.412 local terms energy: -167.369751 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -19.983 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: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -469.136000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.136000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.136000 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -131.773 Base-Backbone interact. energy: 1.176 local terms energy: -175.663967 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -24.593 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: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -240.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.036816 (E_RNA) where: Base-Base interactions energy: -96.713 where: short stacking energy: -61.821 Base-Backbone interact. energy: 0.616 local terms energy: -143.939999 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -910.008119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.008119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.008119 (E_RNA) where: Base-Base interactions energy: -629.853 where: short stacking energy: -256.976 Base-Backbone interact. energy: -0.780 local terms energy: -279.375198 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -40.542 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -882.135053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.135053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.135053 (E_RNA) where: Base-Base interactions energy: -602.370 where: short stacking energy: -252.806 Base-Backbone interact. energy: -0.134 local terms energy: -279.631032 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -77.858 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: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -836.922408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.922408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.922408 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -253.718 Base-Backbone interact. energy: -1.798 local terms energy: -244.174514 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -808.151350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.151350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.151350 (E_RNA) where: Base-Base interactions energy: -547.386 where: short stacking energy: -232.771 Base-Backbone interact. energy: -0.254 local terms energy: -260.510464 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -746.991943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.991943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.991943 (E_RNA) where: Base-Base interactions energy: -499.530 where: short stacking energy: -221.421 Base-Backbone interact. energy: -0.818 local terms energy: -246.644142 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -71.198 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -682.780790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.780790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.780790 (E_RNA) where: Base-Base interactions energy: -450.717 where: short stacking energy: -200.167 Base-Backbone interact. energy: -1.459 local terms energy: -230.604441 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -553.042567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042567 (E_RNA) where: Base-Base interactions energy: -351.871 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.424 local terms energy: -200.746902 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.563 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -438.705638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.705638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.705638 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.928 local terms energy: -193.432795 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -24.723 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -382.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853576 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -125.354 Base-Backbone interact. energy: 2.422 local terms energy: -168.496404 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -212.544337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.544337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544337 (E_RNA) where: Base-Base interactions energy: -79.630 where: short stacking energy: -66.230 Base-Backbone interact. energy: 1.177 local terms energy: -134.091431 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: 7.934 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 38671646 moves confirmed later: 42534101 all moves confirmed: 81205747 percent of confirmed moves: 10.150718 current total energy: -828.537024 recalc. total energy: -828.537024 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 52972801 moves confirmed later: 61052507 all moves confirmed: 114025308 percent of confirmed moves: 14.253163 current total energy: -828.956786 recalc. total energy: -828.956786 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 81408119 moves confirmed later: 98179681 all moves confirmed: 179587800 percent of confirmed moves: 22.448475 current total energy: -814.159293 recalc. total energy: -814.159293 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 38370839 moves confirmed later: 42209788 all moves confirmed: 80580627 percent of confirmed moves: 10.072578 current total energy: -737.781913 recalc. total energy: -737.781913 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 62575358 moves confirmed later: 73692438 all moves confirmed: 136267796 percent of confirmed moves: 17.033475 current total energy: -668.056668 recalc. total energy: -668.056668 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 42873376 moves confirmed later: 48061789 all moves confirmed: 90935165 percent of confirmed moves: 11.366896 current total energy: -676.605788 recalc. total energy: -676.605788 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 77024511 moves confirmed later: 92330619 all moves confirmed: 169355130 percent of confirmed moves: 21.169391 current total energy: -447.591103 recalc. total energy: -447.591103 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 46139494 moves confirmed later: 52227691 all moves confirmed: 98367185 percent of confirmed moves: 12.295898 current total energy: -354.832944 recalc. total energy: -354.832944 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 72261935 moves confirmed later: 86139766 all moves confirmed: 158401701 percent of confirmed moves: 19.800213 current total energy: -274.635584 recalc. total energy: -274.635584 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 61931120 moves confirmed later: 73032716 all moves confirmed: 134963836 percent of confirmed moves: 16.870479 current total energy: -118.619416 recalc. total energy: -118.619416 out arg RESULTS//1/seq1-no-2nd-04fe6f26_01 Time of doing 8000000 iterations: 10856.521 seconds